N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide

C18H28ClNO — CID 71107165

IUPACN-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide
SMILESCCCCCC(C)N(C(=O)C(C)CC)c1cccc(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-5-7-8-10-15(4)20(18(21)14(3)6-2)17-12-9-11-16(19)13-17/h9,11-15H,5-8,10H2,1-4H3
InChIKeyFAXNPTMUAOMAPS-UHFFFAOYSA-N
MW309.88 g/mol
LogP5.69
Rot. Bonds8

About N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide

N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide (PubChem CID 71107165) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide
PubChem CID71107165
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC NameN-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide
SMILESCCCCCC(C)N(C(=O)C(C)CC)c1cccc(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-5-7-8-10-15(4)20(18(21)14(3)6-2)17-12-9-11-16(19)13-17/h9,11-15H,5-8,10H2,1-4H3
InChIKeyFAXNPTMUAOMAPS-UHFFFAOYSA-N
XLogP5.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide 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-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide
CID 71107318
N-butyl-N-(3-chlorophenyl)-2-methylpropanamide
CID 18736118
N-heptan-2-yl-N-(3-phenylphenyl)butanamide
CID 71106689
N-butyl-N-(3-chlorophenyl)-2,3-dimethylbutanamide
CID 71106740
N-(3-chlorophenyl)-3,3-dimethyl-N-pentan-2-ylpentanamide
CID 71107637
N-(3-chlorophenyl)-2-hydroxy-N-propan-2-ylacetamide
CID 14551932
1,3-dichlorobenzene;2-ethylnonanethioic S-acid
CID 157216312
N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide
CID 18735943
(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid
CID 150639121
N-butyl-3-chloro-N-phenylaniline
CID 23348476
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
CID 63402361

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide?
The IUPAC name of N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide (CID 71107165) is N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide?
The canonical SMILES for N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide is CCCCCC(C)N(C(=O)C(C)CC)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide?
The InChIKey is FAXNPTMUAOMAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-5-7-8-10-15(4)20(18(21)14(3)6-2)17-12-9-11-16(19)13-17/h9,11-15H,5-8,10H2,1-4H3.
What are the key properties of N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide?
N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide has a molecular weight of 309.88 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide is sourced from PubChem (CID 71107165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).