N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide

C16H22N2O — CID 62367088

IUPACN-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide
SMILESCc1cccc(CCC(=O)N(CCC#N)C(C)C)c1
InChIInChI=1S/C16H22N2O/c1-13(2)18(11-5-10-17)16(19)9-8-15-7-4-6-14(3)12-15/h4,6-7,12-13H,5,8-9,11H2,1-3H3
InChIKeySEQJJFSDYUANJQ-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.08
Rot. Bonds6

About N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide

N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide (PubChem CID 62367088) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide
PubChem CID62367088
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide
SMILESCc1cccc(CCC(=O)N(CCC#N)C(C)C)c1
InChIInChI=1S/C16H22N2O/c1-13(2)18(11-5-10-17)16(19)9-8-15-7-4-6-14(3)12-15/h4,6-7,12-13H,5,8-9,11H2,1-3H3
InChIKeySEQJJFSDYUANJQ-UHFFFAOYSA-N
XLogP3.08
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide (CID 62367088) is N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide is Cc1cccc(CCC(=O)N(CCC#N)C(C)C)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide?
The InChIKey is SEQJJFSDYUANJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13(2)18(11-5-10-17)16(19)9-8-15-7-4-6-14(3)12-15/h4,6-7,12-13H,5,8-9,11H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide?
N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide has a molecular weight of 258.37 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 62367088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).