N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide

C22H25ClN4O2 — CID 23938506

IUPACN-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
SMILESCC(=O)Nc1ccc(Cl)c(CN(CC(C)(C)CN)C(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C22H25ClN4O2/c1-15(28)26-19-8-9-20(23)18(10-19)12-27(14-22(2,3)13-25)21(29)17-6-4-16(11-24)5-7-17/h4-10H,12-14,25H2,1-3H3,(H,26,28)
InChIKeyGCBXMXFLRDJSFT-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.80
Rot. Bonds7

About N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide

N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide (PubChem CID 23938506) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide.

Molecular Properties

Compound NameN-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
PubChem CID23938506
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC NameN-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
SMILESCC(=O)Nc1ccc(Cl)c(CN(CC(C)(C)CN)C(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C22H25ClN4O2/c1-15(28)26-19-8-9-20(23)18(10-19)12-27(14-22(2,3)13-25)21(29)17-6-4-16(11-24)5-7-17/h4-10H,12-14,25H2,1-3H3,(H,26,28)
InChIKeyGCBXMXFLRDJSFT-UHFFFAOYSA-N
XLogP3.80
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23848981
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23995093
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide
CID 23910539
N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide
CID 23824787
N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide
CID 23736687
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
methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
CID 23933553
N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23793568
N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide
CID 23828376
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclopropanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23795138
[2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 23742160

Frequently Asked Questions

What is the IUPAC name of N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide?
The IUPAC name of N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide (CID 23938506) is N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide.
What is the SMILES notation for N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide?
The canonical SMILES for N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide is CC(=O)Nc1ccc(Cl)c(CN(CC(C)(C)CN)C(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide?
The InChIKey is GCBXMXFLRDJSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-15(28)26-19-8-9-20(23)18(10-19)12-27(14-22(2,3)13-25)21(29)17-6-4-16(11-24)5-7-17/h4-10H,12-14,25H2,1-3H3,(H,26,28).
What are the key properties of N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide?
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide has a molecular weight of 412.92 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide is sourced from PubChem (CID 23938506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).