N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide

C31H33N5O3 — CID 134424314

IUPACN-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccccc2)cc1CNc1cccc(NC(=O)Nc2cccc(N(C)C)c2)c1
InChIInChI=1S/C31H33N5O3/c1-36(2)28-14-8-13-27(19-28)35-31(38)34-26-12-7-11-25(18-26)32-21-24-17-23(15-16-29(24)39-3)30(37)33-20-22-9-5-4-6-10-22/h4-19,32H,20-21H2,1-3H3,(H,33,37)(H2,34,35,38)
InChIKeyWKIHKQBUZHRQHA-UHFFFAOYSA-N
MW523.64 g/mol
LogP5.95
Rot. Bonds10

About N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide

N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide (PubChem CID 134424314) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide
PubChem CID134424314
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccccc2)cc1CNc1cccc(NC(=O)Nc2cccc(N(C)C)c2)c1
InChIInChI=1S/C31H33N5O3/c1-36(2)28-14-8-13-27(19-28)35-31(38)34-26-12-7-11-25(18-26)32-21-24-17-23(15-16-29(24)39-3)30(37)33-20-22-9-5-4-6-10-22/h4-19,32H,20-21H2,1-3H3,(H,33,37)(H2,34,35,38)
InChIKeyWKIHKQBUZHRQHA-UHFFFAOYSA-N
XLogP5.95
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-acetamido-2-methoxyphenyl)methyl]-3-(dimethylamino)benzamide
CID 110794429
N-[(2,5-dimethoxyphenyl)methyl]-4-(phenylcarbamoylamino)benzamide
CID 33104762
N-benzyl-4-methoxy-3-methylbenzamide
CID 17018002
1-[[3-(dimethylamino)phenyl]methyl]-3-phenylurea
CID 110472246
3-amino-N-[3-(dimethylamino)phenyl]-4-methoxybenzamide
CID 115375762
1-N-benzyl-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109046735
4-N-(3-acetamidophenyl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046750
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 46466672
N-[(3-acetamidophenyl)methyl]-3-fluoro-4-methoxybenzamide
CID 39573373
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
3-N-benzyl-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109054096

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide?
The IUPAC name of N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide (CID 134424314) is N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide?
The canonical SMILES for N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2ccccc2)cc1CNc1cccc(NC(=O)Nc2cccc(N(C)C)c2)c1.
What is the InChIKey of N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide?
The InChIKey is WKIHKQBUZHRQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-36(2)28-14-8-13-27(19-28)35-31(38)34-26-12-7-11-25(18-26)32-21-24-17-23(15-16-29(24)39-3)30(37)33-20-22-9-5-4-6-10-22/h4-19,32H,20-21H2,1-3H3,(H,33,37)(H2,34,35,38).
What are the key properties of N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide?
N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide has a molecular weight of 523.64 g/mol, XLogP of 5.95, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[3-[[3-(dimethylamino)phenyl]carbamoylamino]anilino]methyl]-4-methoxybenzamide is sourced from PubChem (CID 134424314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).