2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide

C16H23N3O — CID 114290928

IUPAC2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide
SMILESCCC(C)(C#N)C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C16H23N3O/c1-4-16(2,13-17)15(20)18-11-8-12-19(3)14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-12H2,1-3H3,(H,18,20)
InChIKeyJVLFNUMIAWZRNR-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.57
Rot. Bonds7

About 2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide

2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide (PubChem CID 114290928) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide.

Molecular Properties

Compound Name2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide
PubChem CID114290928
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide
SMILESCCC(C)(C#N)C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C16H23N3O/c1-4-16(2,13-17)15(20)18-11-8-12-19(3)14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-12H2,1-3H3,(H,18,20)
InChIKeyJVLFNUMIAWZRNR-UHFFFAOYSA-N
XLogP2.57
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(methylamino)-N-[3-(N-methylanilino)propyl]propanamide
CID 62834119
2-methyl-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 154634175
3-amino-3-methyl-N-[3-(N-methylanilino)propyl]butanamide
CID 64685522
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
N-[3-(N-methylanilino)propyl]pentanamide
CID 78799629
2-tert-butylsulfanyl-N-[3-(N-methylanilino)propyl]acetamide
CID 78814923
2-[methyl-[3-(N-methylanilino)propylcarbamoyl]amino]acetic acid
CID 43135762
3-cyano-N-[3-(N-methylanilino)propyl]benzamide
CID 24708607
1-benzyl-3-[3-(N-methylanilino)propyl]urea
CID 3497237
N-butyl-2-[3-(N-methylanilino)propylamino]acetamide
CID 60693948
N-(2-cyanoethyl)-2-[3-(N-methylanilino)propylamino]acetamide
CID 28573424
4-methyl-N-[3-(N-methylanilino)propyl]benzamide
CID 27746793

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide?
The IUPAC name of 2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide (CID 114290928) is 2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide.
What is the SMILES notation for 2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide?
The canonical SMILES for 2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide is CCC(C)(C#N)C(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of 2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide?
The InChIKey is JVLFNUMIAWZRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-16(2,13-17)15(20)18-11-8-12-19(3)14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-12H2,1-3H3,(H,18,20).
What are the key properties of 2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide?
2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide has a molecular weight of 273.38 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methyl-N-[3-(N-methylanilino)propyl]butanamide is sourced from PubChem (CID 114290928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).