7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol

C32H33ClN4O3 — CID 145206973

IUPAC7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol
SMILESCO.CO/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)Cc2cc(N(C)c4cccc(Cl)c4)ccc2C3)cc1
InChIInChI=1S/C31H29ClN4O2.CH4O/c1-36(28-5-3-4-27(32)18-28)29-13-12-23-14-22-10-11-24(15-25(22)16-26(23)17-29)31(37)34-19-20-6-8-21(9-7-20)30(33)35-38-2;1-2/h3-13,15,17-18H,14,16,19H2,1-2H3,(H2,33,35)(H,34,37);2H,1H3
InChIKeyYDERWPCRLSSFSD-UHFFFAOYSA-N
MW557.09 g/mol
LogP5.41
Rot. Bonds7

About 7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol

7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol (PubChem CID 145206973) has the molecular formula C32H33ClN4O3 and a molecular weight of 557.09 g/mol. Its IUPAC name is 7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol.

Molecular Properties

Compound Name7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol
PubChem CID145206973
Molecular FormulaC32H33ClN4O3
Molecular Weight557.09 g/mol
Exact Mass556.22
IUPAC Name7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol
SMILESCO.CO/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)Cc2cc(N(C)c4cccc(Cl)c4)ccc2C3)cc1
InChIInChI=1S/C31H29ClN4O2.CH4O/c1-36(28-5-3-4-27(32)18-28)29-13-12-23-14-22-10-11-24(15-25(22)16-26(23)17-29)31(37)34-19-20-6-8-21(9-7-20)30(33)35-38-2;1-2/h3-13,15,17-18H,14,16,19H2,1-2H3,(H2,33,35)(H,34,37);2H,1H3
InChIKeyYDERWPCRLSSFSD-UHFFFAOYSA-N
XLogP5.41
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.09
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-(dimethylamino)benzamide
CID 7922599
N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide
CID 145206952
N-[(3-chlorophenyl)methyl]-4-(methoxymethyl)benzamide
CID 51176578
3-[(3-chlorophenyl)-methylsulfamoyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 55575626
N-[(3-chlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 51158727
1-N,3-N-bis[(3-chlorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71608078
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 17462321
3-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787066
4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111305354
N-[(3-chlorophenyl)methyl]-3-hydroxy-4-methylbenzamide
CID 60699247
N-[[4-[(3-chlorophenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753115
3-(dimethylamino)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107231911

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol?
The IUPAC name of 7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol (CID 145206973) is 7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol.
What is the SMILES notation for 7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol?
The canonical SMILES for 7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol is CO.CO/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)Cc2cc(N(C)c4cccc(Cl)c4)ccc2C3)cc1.
What is the InChIKey of 7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol?
The InChIKey is YDERWPCRLSSFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O2.CH4O/c1-36(28-5-3-4-27(32)18-28)29-13-12-23-14-22-10-11-24(15-25(22)16-26(23)17-29)31(37)34-19-20-6-8-21(9-7-20)30(33)35-38-2;1-2/h3-13,15,17-18H,14,16,19H2,1-2H3,(H2,33,35)(H,34,37);2H,1H3.
What are the key properties of 7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol?
7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol has a molecular weight of 557.09 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol is sourced from PubChem (CID 145206973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).