N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide

C16H21ClN2O — CID 114753355

IUPACN-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(Cl)c(C#CCN)c1
InChIInChI=1S/C16H21ClN2O/c1-2-3-4-5-8-16(20)19-14-9-10-15(17)13(12-14)7-6-11-18/h9-10,12H,2-5,8,11,18H2,1H3,(H,19,20)
InChIKeyRNBCYIFSRXIGOB-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.56
Rot. Bonds6

About N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide

N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide (PubChem CID 114753355) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide
PubChem CID114753355
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(Cl)c(C#CCN)c1
InChIInChI=1S/C16H21ClN2O/c1-2-3-4-5-8-16(20)19-14-9-10-15(17)13(12-14)7-6-11-18/h9-10,12H,2-5,8,11,18H2,1H3,(H,19,20)
InChIKeyRNBCYIFSRXIGOB-UHFFFAOYSA-N
XLogP3.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]pentanamide
CID 104780807
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]octanamide
CID 82750402
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide
CID 114753360
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pentanamide
CID 62909232
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]octanamide
CID 60803124
N-(4-bromo-3-chlorophenyl)decanamide
CID 107620607
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide
CID 172549087
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
N-(4-chlorophenyl)tridecanamide
CID 4195215
4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 172548923

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide (CID 114753355) is N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide is CCCCCCC(=O)Nc1ccc(Cl)c(C#CCN)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide?
The InChIKey is RNBCYIFSRXIGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-2-3-4-5-8-16(20)19-14-9-10-15(17)13(12-14)7-6-11-18/h9-10,12H,2-5,8,11,18H2,1H3,(H,19,20).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide?
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide has a molecular weight of 292.81 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide is sourced from PubChem (CID 114753355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).