N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide

C20H21ClN4O2 — CID 23910539

IUPACN-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide
SMILESCC(=O)Nc1ccc(Cl)c(CN(CCCN)C(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C20H21ClN4O2/c1-14(26)24-18-7-8-19(21)17(11-18)13-25(10-2-9-22)20(27)16-5-3-15(12-23)4-6-16/h3-8,11H,2,9-10,13,22H2,1H3,(H,24,26)
InChIKeyBSHUFCKBHQSXHG-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.16
Rot. Bonds7

About N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide

N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide (PubChem CID 23910539) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide.

Molecular Properties

Compound NameN-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide
PubChem CID23910539
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC NameN-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide
SMILESCC(=O)Nc1ccc(Cl)c(CN(CCCN)C(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C20H21ClN4O2/c1-14(26)24-18-7-8-19(21)17(11-18)13-25(10-2-9-22)20(27)16-5-3-15(12-23)4-6-16/h3-8,11H,2,9-10,13,22H2,1H3,(H,24,26)
InChIKeyBSHUFCKBHQSXHG-UHFFFAOYSA-N
XLogP3.16
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide
CID 23828376
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-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23995093
N-[3-[[3-aminopropyl-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]pyridine-4-carboxamide
CID 23960814
N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23766917
N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 23961115
N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide
CID 23905734
N-(2-aminoethyl)-4-cyano-N-methylbenzamide
CID 62681129
N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23879579
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23850744
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 18131356

Frequently Asked Questions

What is the IUPAC name of N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide?
The IUPAC name of N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide (CID 23910539) is N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide.
What is the SMILES notation for N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide?
The canonical SMILES for N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide is CC(=O)Nc1ccc(Cl)c(CN(CCCN)C(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide?
The InChIKey is BSHUFCKBHQSXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-14(26)24-18-7-8-19(21)17(11-18)13-25(10-2-9-22)20(27)16-5-3-15(12-23)4-6-16/h3-8,11H,2,9-10,13,22H2,1H3,(H,24,26).
What are the key properties of N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide?
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide has a molecular weight of 384.87 g/mol, XLogP of 3.16, 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-aminopropyl)-4-cyanobenzamide is sourced from PubChem (CID 23910539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).