2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide

C17H22ClN3O — CID 11301633

IUPAC2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CC1CC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H22ClN3O/c1-3-16(17(22)20-4-2)21(11-12-5-6-12)14-8-7-13(10-19)15(18)9-14/h7-9,12,16H,3-6,11H2,1-2H3,(H,20,22)
InChIKeyKHHKQNYFZPVTTP-UHFFFAOYSA-N
MW319.84 g/mol
LogP3.34
Rot. Bonds7

About 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide

2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide (PubChem CID 11301633) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide
PubChem CID11301633
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CC1CC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H22ClN3O/c1-3-16(17(22)20-4-2)21(11-12-5-6-12)14-8-7-13(10-19)15(18)9-14/h7-9,12,16H,3-6,11H2,1-2H3,(H,20,22)
InChIKeyKHHKQNYFZPVTTP-UHFFFAOYSA-N
XLogP3.34
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide?
The IUPAC name of 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide (CID 11301633) is 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide.
What is the SMILES notation for 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide?
The canonical SMILES for 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide is CCNC(=O)C(CC)N(CC1CC1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide?
The InChIKey is KHHKQNYFZPVTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-3-16(17(22)20-4-2)21(11-12-5-6-12)14-8-7-13(10-19)15(18)9-14/h7-9,12,16H,3-6,11H2,1-2H3,(H,20,22).
What are the key properties of 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide?
2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide has a molecular weight of 319.84 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide is sourced from PubChem (CID 11301633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).