N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine

C40H54ClN7O — CID 172863909

IUPACN-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1(Cc2ccc(Cl)cc2)CCC(N)CC1.Cc1nn(-c2ccccc2)nc1C(=O)NC1CCC(Cc2ccccc2)(N(C)C)CC1
InChIInChI=1S/C25H31N5O.C15H23ClN2/c1-19-23(28-30(27-19)22-12-8-5-9-13-22)24(31)26-21-14-16-25(17-15-21,29(2)3)18-20-10-6-4-7-11-20;1-18(2)15(9-7-14(17)8-10-15)11-12-3-5-13(16)6-4-12/h4-13,21H,14-18H2,1-3H3,(H,26,31);3-6,14H,7-11,17H2,1-2H3
InChIKeyZSMJQRRMCVFWKF-UHFFFAOYSA-N
MW684.37 g/mol
LogP6.88
Rot. Bonds9

About N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine

N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine (PubChem CID 172863909) has the molecular formula C40H54ClN7O and a molecular weight of 684.37 g/mol. Its IUPAC name is N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound NameN-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine
PubChem CID172863909
Molecular FormulaC40H54ClN7O
Molecular Weight684.37 g/mol
Exact Mass683.41
IUPAC NameN-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1(Cc2ccc(Cl)cc2)CCC(N)CC1.Cc1nn(-c2ccccc2)nc1C(=O)NC1CCC(Cc2ccccc2)(N(C)C)CC1
InChIInChI=1S/C25H31N5O.C15H23ClN2/c1-19-23(28-30(27-19)22-12-8-5-9-13-22)24(31)26-21-14-16-25(17-15-21,29(2)3)18-20-10-6-4-7-11-20;1-18(2)15(9-7-14(17)8-10-15)11-12-3-5-13(16)6-4-12/h4-13,21H,14-18H2,1-3H3,(H,26,31);3-6,14H,7-11,17H2,1-2H3
InChIKeyZSMJQRRMCVFWKF-UHFFFAOYSA-N
XLogP6.88
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.37
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine with MolForge

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Related Compounds

(5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate
CID 91304802
2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 4963637
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 9488683
2-(3-chlorophenyl)-5-methyl-N-(1-propylpiperidin-4-yl)triazole-4-carboxamide
CID 78823487
N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 52510515
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 141223813
2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 68903855
N-hydroxy-5-methyl-2-phenyltriazole-4-carboxamide
CID 135968921
2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide
CID 78875640
tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 11562318
N-[2-(4-chlorophenyl)ethyl]-N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]butanediamide
CID 66621254
5-benzyl-N-[4-(dimethylamino)-4-[(2-methylphenyl)methyl]cyclohexyl]furan-2-carboxamide
CID 11553756

Frequently Asked Questions

What is the IUPAC name of N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine (CID 172863909) is N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine is CN(C)C1(Cc2ccc(Cl)cc2)CCC(N)CC1.Cc1nn(-c2ccccc2)nc1C(=O)NC1CCC(Cc2ccccc2)(N(C)C)CC1.
What is the InChIKey of N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is ZSMJQRRMCVFWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O.C15H23ClN2/c1-19-23(28-30(27-19)22-12-8-5-9-13-22)24(31)26-21-14-16-25(17-15-21,29(2)3)18-20-10-6-4-7-11-20;1-18(2)15(9-7-14(17)8-10-15)11-12-3-5-13(16)6-4-12/h4-13,21H,14-18H2,1-3H3,(H,26,31);3-6,14H,7-11,17H2,1-2H3.
What are the key properties of N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine?
N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 684.37 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide;1-[(4-chlorophenyl)methyl]-1-N,1-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 172863909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).