3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide

C17H27ClN2O2 — CID 56684594

IUPAC3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide
SMILESCCCCCC(C)NC(=O)CCNc1cc(Cl)ccc1OC
InChIInChI=1S/C17H27ClN2O2/c1-4-5-6-7-13(2)20-17(21)10-11-19-15-12-14(18)8-9-16(15)22-3/h8-9,12-13,19H,4-7,10-11H2,1-3H3,(H,20,21)
InChIKeyHGXVJMFEKNTSEE-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.24
Rot. Bonds10

About 3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide

3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide (PubChem CID 56684594) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide
PubChem CID56684594
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide
SMILESCCCCCC(C)NC(=O)CCNc1cc(Cl)ccc1OC
InChIInChI=1S/C17H27ClN2O2/c1-4-5-6-7-13(2)20-17(21)10-11-19-15-12-14(18)8-9-16(15)22-3/h8-9,12-13,19H,4-7,10-11H2,1-3H3,(H,20,21)
InChIKeyHGXVJMFEKNTSEE-UHFFFAOYSA-N
XLogP4.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid
CID 119220785
2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid
CID 119225123
3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide
CID 95286071
N-butan-2-yl-2-(5-chloro-2-methoxyanilino)acetamide
CID 43179785
3-(5-chloro-2-methoxyanilino)-N-[2-(methylamino)propyl]propanamide
CID 120827355
3-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)propanamide
CID 109038111
(2R)-2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-3-phenylpropanoic acid
CID 119367488
N-(2-aminoethyl)-3-(5-chloro-2-methoxyanilino)propanamide;dihydrochloride
CID 119385515
2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid
CID 119208863
N-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 47877577
2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid
CID 119187451
ethyl 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]-3-phenylpropanoate
CID 60599259

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide?
The IUPAC name of 3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide (CID 56684594) is 3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide.
What is the SMILES notation for 3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide?
The canonical SMILES for 3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide is CCCCCC(C)NC(=O)CCNc1cc(Cl)ccc1OC.
What is the InChIKey of 3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide?
The InChIKey is HGXVJMFEKNTSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2/c1-4-5-6-7-13(2)20-17(21)10-11-19-15-12-14(18)8-9-16(15)22-3/h8-9,12-13,19H,4-7,10-11H2,1-3H3,(H,20,21).
What are the key properties of 3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide?
3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide has a molecular weight of 326.87 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide is sourced from PubChem (CID 56684594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).