N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide

C15H22N4O — CID 84817831

IUPACN-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C15H22N4O/c1-12(20)17-9-4-10-18-15(11-16)13-5-7-14(8-6-13)19(2)3/h5-8,15,18H,4,9-10H2,1-3H3,(H,17,20)
InChIKeyJSNARAKLINCZLK-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.43
Rot. Bonds7

About N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide

N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide (PubChem CID 84817831) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide
PubChem CID84817831
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC NameN-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C15H22N4O/c1-12(20)17-9-4-10-18-15(11-16)13-5-7-14(8-6-13)19(2)3/h5-8,15,18H,4,9-10H2,1-3H3,(H,17,20)
InChIKeyJSNARAKLINCZLK-UHFFFAOYSA-N
XLogP1.43
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[cyano-(4-fluorophenyl)methyl]amino]propyl]acetamide
CID 84817840
2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 4253042
N-[3-[[cyano(thiophen-3-yl)methyl]amino]propyl]acetamide
CID 84817868
N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide
CID 84816804
N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide
CID 82115840
N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
CID 84816861
N-[2-[[cyano(thiophen-3-yl)methyl]amino]ethyl]acetamide
CID 84816863
2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile
CID 84817292
N-[cyano-[4-(dimethylamino)phenyl]methyl]cyclopropanecarboxamide
CID 82117900
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile
CID 112500742
tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate
CID 103781090

Frequently Asked Questions

What is the IUPAC name of N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide (CID 84817831) is N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide is CC(=O)NCCCNC(C#N)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide?
The InChIKey is JSNARAKLINCZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-12(20)17-9-4-10-18-15(11-16)13-5-7-14(8-6-13)19(2)3/h5-8,15,18H,4,9-10H2,1-3H3,(H,17,20).
What are the key properties of N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide?
N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide has a molecular weight of 274.37 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide is sourced from PubChem (CID 84817831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).