3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide

C14H18ClN3O2 — CID 95286071

IUPAC3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide
SMILESCC[C@@H](C#N)NC(=O)CCNc1cc(Cl)ccc1OC
InChIInChI=1S/C14H18ClN3O2/c1-3-11(9-16)18-14(19)6-7-17-12-8-10(15)4-5-13(12)20-2/h4-5,8,11,17H,3,6-7H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyNDCVFEAFRCVTBQ-NSHDSACASA-N
MW295.77 g/mol
LogP2.57
Rot. Bonds7

About 3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide

3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide (PubChem CID 95286071) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide
PubChem CID95286071
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide
SMILESCC[C@@H](C#N)NC(=O)CCNc1cc(Cl)ccc1OC
InChIInChI=1S/C14H18ClN3O2/c1-3-11(9-16)18-14(19)6-7-17-12-8-10(15)4-5-13(12)20-2/h4-5,8,11,17H,3,6-7H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyNDCVFEAFRCVTBQ-NSHDSACASA-N
XLogP2.57
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid
CID 119225123
3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid
CID 119220785
3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide
CID 56684594
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-[(1R)-1-cyanopropyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 95383426
N-(2-aminoethyl)-3-(5-chloro-2-methoxyanilino)propanamide;dihydrochloride
CID 119385515
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
3-(5-chloro-2-methoxyanilino)-N-[2-(methylamino)propyl]propanamide
CID 120827355
N-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-methylanilino)propanamide
CID 109038439

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide?
The IUPAC name of 3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide (CID 95286071) is 3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide.
What is the SMILES notation for 3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide?
The canonical SMILES for 3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide is CC[C@@H](C#N)NC(=O)CCNc1cc(Cl)ccc1OC.
What is the InChIKey of 3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide?
The InChIKey is NDCVFEAFRCVTBQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-3-11(9-16)18-14(19)6-7-17-12-8-10(15)4-5-13(12)20-2/h4-5,8,11,17H,3,6-7H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide?
3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide has a molecular weight of 295.77 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide is sourced from PubChem (CID 95286071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).