N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide

C48H40N4O — CID 145109977

IUPACN'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide
SMILESC=N/C(=N\C(=N/Cc1ccccc1)c1cccc(N2c3ccccc3Oc3c2c(C(C)C)c(-c2ccccc2C)c2ccccc32)c1)c1ccccc1
InChIInChI=1S/C48H40N4O/c1-32(2)43-44(38-25-12-11-18-33(38)3)39-26-13-14-27-40(39)46-45(43)52(41-28-15-16-29-42(41)53-46)37-24-17-23-36(30-37)48(50-31-34-19-7-5-8-20-34)51-47(49-4)35-21-9-6-10-22-35/h5-30,32H,4,31H2,1-3H3/b50-48-,51-47-
InChIKeyYFLWJFIKQIPECU-INUKLICZSA-N
MW688.88 g/mol
LogP12.61
Rot. Bonds7

About N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide

N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide (PubChem CID 145109977) has the molecular formula C48H40N4O and a molecular weight of 688.88 g/mol. Its IUPAC name is N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide
PubChem CID145109977
Molecular FormulaC48H40N4O
Molecular Weight688.88 g/mol
Exact Mass688.32
IUPAC NameN'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide
SMILESC=N/C(=N\C(=N/Cc1ccccc1)c1cccc(N2c3ccccc3Oc3c2c(C(C)C)c(-c2ccccc2C)c2ccccc32)c1)c1ccccc1
InChIInChI=1S/C48H40N4O/c1-32(2)43-44(38-25-12-11-18-33(38)3)39-26-13-14-27-40(39)46-45(43)52(41-28-15-16-29-42(41)53-46)37-24-17-23-36(30-37)48(50-31-34-19-7-5-8-20-34)51-47(49-4)35-21-9-6-10-22-35/h5-30,32H,4,31H2,1-3H3/b50-48-,51-47-
InChIKeyYFLWJFIKQIPECU-INUKLICZSA-N
XLogP12.61
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide?
The IUPAC name of N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide (CID 145109977) is N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide?
The canonical SMILES for N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide is C=N/C(=N\C(=N/Cc1ccccc1)c1cccc(N2c3ccccc3Oc3c2c(C(C)C)c(-c2ccccc2C)c2ccccc32)c1)c1ccccc1.
What is the InChIKey of N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide?
The InChIKey is YFLWJFIKQIPECU-INUKLICZSA-N. The full InChI is InChI=1S/C48H40N4O/c1-32(2)43-44(38-25-12-11-18-33(38)3)39-26-13-14-27-40(39)46-45(43)52(41-28-15-16-29-42(41)53-46)37-24-17-23-36(30-37)48(50-31-34-19-7-5-8-20-34)51-47(49-4)35-21-9-6-10-22-35/h5-30,32H,4,31H2,1-3H3/b50-48-,51-47-.
What are the key properties of N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide?
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide has a molecular weight of 688.88 g/mol, XLogP of 12.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[5-(2-methylphenyl)-6-propan-2-ylbenzo[c]phenoxazin-7-yl]benzenecarboximidamide is sourced from PubChem (CID 145109977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).