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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Related Compounds

N-methyl-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 78844007
N-(2-hydroxyethyl)-3-(3-methylphenyl)-N-pentan-3-ylpropanamide
CID 62367281
N,N-diethyl-3-(3-methylphenyl)propanamide
CID 60701900
3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
CID 115341312
methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate
CID 56789344
3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119190391
N,N-bis(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 86913071
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 4567945
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
3-(3-aminophenyl)-N-ethyl-N-propan-2-ylpropanamide
CID 43309224
N-(2-cyanoethyl)-2-phenoxy-N-propan-2-ylacetamide
CID 60977397
(3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819905

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).