N-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide

C18H28ClNO — CID 71107318

IUPACN-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide
SMILESCCCC(CCC)N(C(=O)C(C)CC)c1cccc(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-5-9-16(10-6-2)20(18(21)14(4)7-3)17-12-8-11-15(19)13-17/h8,11-14,16H,5-7,9-10H2,1-4H3
InChIKeyWWDXBNSFLFXXFM-UHFFFAOYSA-N
MW309.88 g/mol
LogP5.69
Rot. Bonds8

About N-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide

N-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide (PubChem CID 71107318) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide
PubChem CID71107318
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC NameN-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide
SMILESCCCC(CCC)N(C(=O)C(C)CC)c1cccc(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-5-9-16(10-6-2)20(18(21)14(4)7-3)17-12-8-11-15(19)13-17/h8,11-14,16H,5-7,9-10H2,1-4H3
InChIKeyWWDXBNSFLFXXFM-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

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Related Compounds

N-(3-chlorophenyl)-N-heptan-2-yl-2-methylbutanamide
CID 71107165
N-(3-chlorophenyl)-3,3-dimethyl-N-pentan-2-ylpentanamide
CID 71107637
N-(3-chlorophenyl)-2-hydroxy-N-propan-2-ylacetamide
CID 14551932
N-butyl-N-(3-chlorophenyl)-2-methylpropanamide
CID 18736118
2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
CID 63402361
(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid
CID 150639121
2-(3-chloro-N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)acetic acid
CID 60833216
N-butyl-N-(3-chlorophenyl)-2,3-dimethylbutanamide
CID 71106740
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
2-(3-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890299
N-(3-chlorophenyl)-N-methylethanesulfonamide
CID 118612457

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide?
The IUPAC name of N-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide (CID 71107318) is N-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide?
The canonical SMILES for N-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide is CCCC(CCC)N(C(=O)C(C)CC)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide?
The InChIKey is WWDXBNSFLFXXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-5-9-16(10-6-2)20(18(21)14(4)7-3)17-12-8-11-15(19)13-17/h8,11-14,16H,5-7,9-10H2,1-4H3.
What are the key properties of N-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide?
N-(3-chlorophenyl)-N-heptan-4-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-4-yl-2-methylbutanamide is sourced from PubChem (CID 71107318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).