N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide

C25H27N5O — CID 170112679

IUPACN-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccc(C)cc2[nH]1)C1=CCC[C@@H](NCc2ccc(C#N)cc2)C1
InChIInChI=1S/C25H27N5O/c1-3-30(25(31)24-28-22-12-7-17(2)13-23(22)29-24)21-6-4-5-20(14-21)27-16-19-10-8-18(15-26)9-11-19/h6-13,20,27H,3-5,14,16H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyCPPPXBAOKQOJLB-HXUWFJFHSA-N
MW413.53 g/mol
LogP4.43
Rot. Bonds6

About N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide

N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide (PubChem CID 170112679) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide
PubChem CID170112679
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC NameN-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccc(C)cc2[nH]1)C1=CCC[C@@H](NCc2ccc(C#N)cc2)C1
InChIInChI=1S/C25H27N5O/c1-3-30(25(31)24-28-22-12-7-17(2)13-23(22)29-24)21-6-4-5-20(14-21)27-16-19-10-8-18(15-26)9-11-19/h6-13,20,27H,3-5,14,16H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyCPPPXBAOKQOJLB-HXUWFJFHSA-N
XLogP4.43
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide with MolForge

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Related Compounds

N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 170110901
6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 135156911
N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
CID 135170985
1-(6-methyl-1H-benzimidazol-2-yl)propan-1-one;propane
CID 168980349
N-[(6-cyano-1H-benzimidazol-2-yl)methyl]acetamide
CID 124703638
N-[(4-cyanophenyl)methyl]-2-(2,5-dimethyl-1H-indol-3-yl)acetamide
CID 46591179
N-[(4-cyanophenyl)methyl]-2,6-dimethylquinoline-4-carboxamide
CID 134035263
N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide
CID 170111487
ethane;2-[(6-methyl-1H-benzimidazole-2-carbonyl)amino]acetic acid
CID 143887823
4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile
CID 43747785
N-[(4-fluorophenyl)methyl]-6-methyl-1H-benzimidazol-2-amine
CID 110376658
N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]cyclobutanamine
CID 82495000

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide (CID 170112679) is N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide is CCN(C(=O)c1nc2ccc(C)cc2[nH]1)C1=CCC[C@@H](NCc2ccc(C#N)cc2)C1.
What is the InChIKey of N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide?
The InChIKey is CPPPXBAOKQOJLB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N5O/c1-3-30(25(31)24-28-22-12-7-17(2)13-23(22)29-24)21-6-4-5-20(14-21)27-16-19-10-8-18(15-26)9-11-19/h6-13,20,27H,3-5,14,16H2,1-2H3,(H,28,29)/t20-/m1/s1.
What are the key properties of N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide?
N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-[(4-cyanophenyl)methylamino]cyclohexen-1-yl]-N-ethyl-6-methyl-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 170112679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).