N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide

C28H32ClN3O4 — CID 23796119

IUPACN-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(NC(=O)c3cccc(Cl)c3)c2)CC(C)(C)CN)cc1OC
InChIInChI=1S/C28H32ClN3O4/c1-28(2,17-30)18-32(27(34)21-11-12-24(35-3)25(15-21)36-4)16-19-7-5-10-23(13-19)31-26(33)20-8-6-9-22(29)14-20/h5-15H,16-18,30H2,1-4H3,(H,31,33)
InChIKeyPOSHYAIPLNJYFX-UHFFFAOYSA-N
MW510.03 g/mol
LogP5.24
Rot. Bonds10

About N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide

N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide (PubChem CID 23796119) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
PubChem CID23796119
Molecular FormulaC28H32ClN3O4
Molecular Weight510.03 g/mol
Exact Mass509.21
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(NC(=O)c3cccc(Cl)c3)c2)CC(C)(C)CN)cc1OC
InChIInChI=1S/C28H32ClN3O4/c1-28(2,17-30)18-32(27(34)21-11-12-24(35-3)25(15-21)36-4)16-19-7-5-10-23(13-19)31-26(33)20-8-6-9-22(29)14-20/h5-15H,16-18,30H2,1-4H3,(H,31,33)
InChIKeyPOSHYAIPLNJYFX-UHFFFAOYSA-N
XLogP5.24
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23736138
N-(3-amino-2,2-dimethylpropyl)-3,4-dimethoxy-N-[[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl]benzamide
CID 23796583
N-[3-[[3-aminopropyl-(3,5-difluorobenzoyl)amino]methyl]phenyl]-3,4-dimethoxybenzamide
CID 23995243
N-[3-(diethylaminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 43073865
N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide
CID 23736687
N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23766917
4-(2-amino-2-oxoethoxy)-N-(3-chlorophenyl)-3-methoxybenzamide
CID 9072187
N-(3-aminopropyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-3,4-dimethoxybenzamide
CID 23763521
N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23799827
N-(3-amino-2,2-dimethylpropyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]benzamide
CID 23823129
N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide
CID 23883500
N-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-3-chlorobenzamide
CID 23855130

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide (CID 23796119) is N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N(Cc2cccc(NC(=O)c3cccc(Cl)c3)c2)CC(C)(C)CN)cc1OC.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is POSHYAIPLNJYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c1-28(2,17-30)18-32(27(34)21-11-12-24(35-3)25(15-21)36-4)16-19-7-5-10-23(13-19)31-26(33)20-8-6-9-22(29)14-20/h5-15H,16-18,30H2,1-4H3,(H,31,33).
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide?
N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 510.03 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 23796119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).