N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide

C27H28N4O4 — CID 23766917

IUPACN-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(CCCN)Cc2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1OC
InChIInChI=1S/C27H28N4O4/c1-34-24-12-11-22(16-25(24)35-2)27(33)31(14-4-13-28)18-20-5-3-6-23(15-20)30-26(32)21-9-7-19(17-29)8-10-21/h3,5-12,15-16H,4,13-14,18,28H2,1-2H3,(H,30,32)
InChIKeyDOLWHRJLSHYERU-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.82
Rot. Bonds10

About N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide

N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide (PubChem CID 23766917) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
PubChem CID23766917
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC NameN-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(CCCN)Cc2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1OC
InChIInChI=1S/C27H28N4O4/c1-34-24-12-11-22(16-25(24)35-2)27(33)31(14-4-13-28)18-20-5-3-6-23(15-20)30-26(32)21-9-7-19(17-29)8-10-21/h3,5-12,15-16H,4,13-14,18,28H2,1-2H3,(H,30,32)
InChIKeyDOLWHRJLSHYERU-UHFFFAOYSA-N
XLogP3.82
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[3-aminopropyl-(3,5-difluorobenzoyl)amino]methyl]phenyl]-3,4-dimethoxybenzamide
CID 23995243
N-(3-aminopropyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-3,4-dimethoxybenzamide
CID 23763521
N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 23961115
N-[3-[[3-aminopropyl(benzoyl)amino]methyl]phenyl]-4-tert-butylbenzamide
CID 23798992
N-[3-[[3-aminopropyl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]-3,4-dimethoxybenzamide
CID 23913299
N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23796119
N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23736138
4-(2-amino-2-oxoethoxy)-N-(3-aminopropyl)-N-benzyl-3-methoxybenzamide;hydrochloride
CID 120648526
N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide
CID 23905734
N-[3-(diethylaminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 43073865
N-[3-[[3-aminopropyl(benzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 23824934
3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide
CID 112832674

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide (CID 23766917) is N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N(CCCN)Cc2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1OC.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is DOLWHRJLSHYERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-34-24-12-11-22(16-25(24)35-2)27(33)31(14-4-13-28)18-20-5-3-6-23(15-20)30-26(32)21-9-7-19(17-29)8-10-21/h3,5-12,15-16H,4,13-14,18,28H2,1-2H3,(H,30,32).
What are the key properties of N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide?
N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 472.55 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 23766917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).