3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile

C23H27N5 — CID 86984426

IUPAC3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile
SMILESCc1nccn1Cc1cccc(CNCc2ccc(N(C)CCC#N)cc2)c1
InChIInChI=1S/C23H27N5/c1-19-26-12-14-28(19)18-22-6-3-5-21(15-22)17-25-16-20-7-9-23(10-8-20)27(2)13-4-11-24/h3,5-10,12,14-15,25H,4,13,16-18H2,1-2H3
InChIKeyOXHFLSSDSFJCDZ-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.88
Rot. Bonds9

About 3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile

3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile (PubChem CID 86984426) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile
PubChem CID86984426
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC Name3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile
SMILESCc1nccn1Cc1cccc(CNCc2ccc(N(C)CCC#N)cc2)c1
InChIInChI=1S/C23H27N5/c1-19-26-12-14-28(19)18-22-6-3-5-21(15-22)17-25-16-20-7-9-23(10-8-20)27(2)13-4-11-24/h3,5-10,12,14-15,25H,4,13,16-18H2,1-2H3
InChIKeyOXHFLSSDSFJCDZ-UHFFFAOYSA-N
XLogP3.88
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-1-(2-hydroxyethyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 110896104
4-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]quinoline-2-carbonitrile
CID 133351134
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421079
1-benzyl-2-methylimidazole
CID 158634472
1-cyclopentyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 86992760
3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile
CID 119122446
3-[4-[(benzhydrylamino)methyl]-N-methylanilino]propanenitrile
CID 32553754
1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78890661
N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111740066
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111200301
N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenyl-1,3-thiazol-2-amine
CID 133371109
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441768

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile (CID 86984426) is 3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile is Cc1nccn1Cc1cccc(CNCc2ccc(N(C)CCC#N)cc2)c1.
What is the InChIKey of 3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile?
The InChIKey is OXHFLSSDSFJCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5/c1-19-26-12-14-28(19)18-22-6-3-5-21(15-22)17-25-16-20-7-9-23(10-8-20)27(2)13-4-11-24/h3,5-10,12,14-15,25H,4,13,16-18H2,1-2H3.
What are the key properties of 3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile?
3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile has a molecular weight of 373.50 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile is sourced from PubChem (CID 86984426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).