N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide

C18H26N2O — CID 142109230

IUPACN-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide
SMILESCC(C)(CC(C)(C)c1ccccc1)C(=O)NCCCC#N
InChIInChI=1S/C18H26N2O/c1-17(2,15-10-6-5-7-11-15)14-18(3,4)16(21)20-13-9-8-12-19/h5-7,10-11H,8-9,13-14H2,1-4H3,(H,20,21)
InChIKeyBHKMDBYXUKXLPB-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.80
Rot. Bonds7

About N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide

N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide (PubChem CID 142109230) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide
PubChem CID142109230
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC NameN-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide
SMILESCC(C)(CC(C)(C)c1ccccc1)C(=O)NCCCC#N
InChIInChI=1S/C18H26N2O/c1-17(2,15-10-6-5-7-11-15)14-18(3,4)16(21)20-13-9-8-12-19/h5-7,10-11H,8-9,13-14H2,1-4H3,(H,20,21)
InChIKeyBHKMDBYXUKXLPB-UHFFFAOYSA-N
XLogP3.80
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanopropyl)benzamide
CID 62666234
2-anilino-N-(3-cyanopropyl)acetamide
CID 62666657
4-(2-phenylpropan-2-yloxy)butanenitrile
CID 174653119
phenyl N-(3-cyanopropyl)carbamate
CID 55209795
2-hydroxy-2-methyl-N-(2-methyl-2-phenylpropyl)propanamide
CID 115179031
2-(2-chlorophenyl)-N-(3-cyanopropyl)acetamide
CID 62665870
3,3,5-trimethyl-5-phenylhexanoic acid
CID 167163397
2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide
CID 114290928
2-chloro-N-(3-cyanopropyl)benzamide
CID 62666629
N-(4-bromobutyl)-2-methyl-2-phenylpropanamide
CID 106845643
(2-methyl-2-phenylpropyl)carbamothioic S-acid
CID 115170506
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide?
The IUPAC name of N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide (CID 142109230) is N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide.
What is the SMILES notation for N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide?
The canonical SMILES for N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide is CC(C)(CC(C)(C)c1ccccc1)C(=O)NCCCC#N.
What is the InChIKey of N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide?
The InChIKey is BHKMDBYXUKXLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-17(2,15-10-6-5-7-11-15)14-18(3,4)16(21)20-13-9-8-12-19/h5-7,10-11H,8-9,13-14H2,1-4H3,(H,20,21).
What are the key properties of N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide?
N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide has a molecular weight of 286.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide is sourced from PubChem (CID 142109230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).