N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide

C28H29ClN4O3 — CID 23995093

IUPACN-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide
SMILESCC(C)(CN)CN(Cc1cc(NC(=O)COc2ccccc2)ccc1Cl)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C28H29ClN4O3/c1-28(2,18-31)19-33(27(35)21-10-8-20(15-30)9-11-21)16-22-14-23(12-13-25(22)29)32-26(34)17-36-24-6-4-3-5-7-24/h3-14H,16-19,31H2,1-2H3,(H,32,34)
InChIKeyRFMFQIIEQRUHBX-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.86
Rot. Bonds10

About N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide

N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide (PubChem CID 23995093) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide
PubChem CID23995093
Molecular FormulaC28H29ClN4O3
Molecular Weight505.02 g/mol
Exact Mass504.19
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide
SMILESCC(C)(CN)CN(Cc1cc(NC(=O)COc2ccccc2)ccc1Cl)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C28H29ClN4O3/c1-28(2,18-31)19-33(27(35)21-10-8-20(15-30)9-11-21)16-22-14-23(12-13-25(22)29)32-26(34)17-36-24-6-4-3-5-7-24/h3-14H,16-19,31H2,1-2H3,(H,32,34)
InChIKeyRFMFQIIEQRUHBX-UHFFFAOYSA-N
XLogP4.86
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide with MolForge

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Related Compounds

N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
CID 23938506
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23848981
N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide
CID 23736687
N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23799866
N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide
CID 23824787
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide
CID 23910539
methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
CID 23933553
N-(3-amino-2,2-dimethylpropyl)-4-cyano-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]benzamide
CID 23986790
N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide
CID 23883500
[2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 23742160
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclopropanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23795138
N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23793568

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide (CID 23995093) is N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide is CC(C)(CN)CN(Cc1cc(NC(=O)COc2ccccc2)ccc1Cl)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide?
The InChIKey is RFMFQIIEQRUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-28(2,18-31)19-33(27(35)21-10-8-20(15-30)9-11-21)16-22-14-23(12-13-25(22)29)32-26(34)17-36-24-6-4-3-5-7-24/h3-14H,16-19,31H2,1-2H3,(H,32,34).
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide?
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide has a molecular weight of 505.02 g/mol, XLogP of 4.86, 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-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide is sourced from PubChem (CID 23995093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).