N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine

C49H40N4O — CID 145377529

IUPACN'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine
SMILESC=N/C(=N\Cc1ccccc1)c1ccccc1.C=NCn1c2c3ccccc3ccc2c2c3ccccc3c3c4c(oc3c21)CC(C1=CCCC=C1)C=C4
InChIInChI=1S/C34H26N2O.C15H14N2/c1-35-20-36-32-24-12-6-5-11-22(24)15-18-28(32)30-25-13-7-8-14-26(25)31-27-17-16-23(21-9-3-2-4-10-21)19-29(27)37-34(31)33(30)36;1-16-15(14-10-6-3-7-11-14)17-12-13-8-4-2-5-9-13/h3,5-18,23H,1-2,4,19-20H2;2-11H,1,12H2/b;17-15-
InChIKeyJXZJWXCRLUYBNE-XIAKRVQISA-N
MW700.89 g/mol
LogP12.30
Rot. Bonds6

About N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine

N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine (PubChem CID 145377529) has the molecular formula C49H40N4O and a molecular weight of 700.89 g/mol. Its IUPAC name is N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine.

Molecular Properties

Compound NameN'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine
PubChem CID145377529
Molecular FormulaC49H40N4O
Molecular Weight700.89 g/mol
Exact Mass700.32
IUPAC NameN'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine
SMILESC=N/C(=N\Cc1ccccc1)c1ccccc1.C=NCn1c2c3ccccc3ccc2c2c3ccccc3c3c4c(oc3c21)CC(C1=CCCC=C1)C=C4
InChIInChI=1S/C34H26N2O.C15H14N2/c1-35-20-36-32-24-12-6-5-11-22(24)15-18-28(32)30-25-13-7-8-14-26(25)31-27-17-16-23(21-9-3-2-4-10-21)19-29(27)37-34(31)33(30)36;1-16-15(14-10-6-3-7-11-14)17-12-13-8-4-2-5-9-13/h3,5-18,23H,1-2,4,19-20H2;2-11H,1,12H2/b;17-15-
InChIKeyJXZJWXCRLUYBNE-XIAKRVQISA-N
XLogP12.30
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine with MolForge

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Related Compounds

N'-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylidenebenzenecarboximidamide
CID 144816078
4-cyclohexa-1,5-dien-1-yl-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 145265295
N-benzylmethanimine;ethane;N-methylidene-N'-(naphthalen-1-ylmethyl)benzenecarboximidamide
CID 145291848
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)naphthalene-2-carboximidamide
CID 145404031
N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine
CID 145377410
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
N'-[(4-dibenzofuran-1-ylnaphthalen-2-yl)methyl]-N-[(methylideneamino)-phenylmethylidene]naphthalene-2-carboximidamide
CID 170424013
N'-benzyl-N-methylidenedibenzofuran-2-carboximidamide;chloromethane
CID 142505018
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170423493
N-benzylmethanimine;N'-[[3-[4-(2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 144705722
N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 167008222

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine?
The IUPAC name of N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine (CID 145377529) is N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine.
What is the SMILES notation for N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine?
The canonical SMILES for N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine is C=N/C(=N\Cc1ccccc1)c1ccccc1.C=NCn1c2c3ccccc3ccc2c2c3ccccc3c3c4c(oc3c21)CC(C1=CCCC=C1)C=C4.
What is the InChIKey of N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine?
The InChIKey is JXZJWXCRLUYBNE-XIAKRVQISA-N. The full InChI is InChI=1S/C34H26N2O.C15H14N2/c1-35-20-36-32-24-12-6-5-11-22(24)15-18-28(32)30-25-13-7-8-14-26(25)31-27-17-16-23(21-9-3-2-4-10-21)19-29(27)37-34(31)33(30)36;1-16-15(14-10-6-3-7-11-14)17-12-13-8-4-2-5-9-13/h3,5-18,23H,1-2,4,19-20H2;2-11H,1,12H2/b;17-15-.
What are the key properties of N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine?
N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine has a molecular weight of 700.89 g/mol, XLogP of 12.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-methylidenebenzenecarboximidamide;N-[(6-cyclohexa-1,5-dien-1-yl-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)methyl]methanimine is sourced from PubChem (CID 145377529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).