1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide

C46H66N6O2 — CID 172697287

IUPAC1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide
SMILESCN(C)C1(Cc2ccccc2)CCC(N)CC1.Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)N(C)CCc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C31H42N4O2.C15H24N2/c1-23-8-7-9-24(20-23)21-31(34(2)3)17-14-26(15-18-31)33-29(36)12-13-30(37)35(4)19-16-25-22-32-28-11-6-5-10-27(25)28;1-17(2)15(10-8-14(16)9-11-15)12-13-6-4-3-5-7-13/h5-11,20,22,26,32H,12-19,21H2,1-4H3,(H,33,36);3-7,14H,8-12,16H2,1-2H3
InChIKeyCMHSLLPPJIELCM-UHFFFAOYSA-N
MW735.07 g/mol
LogP7.29
Rot. Bonds13

About 1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide

1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide (PubChem CID 172697287) has the molecular formula C46H66N6O2 and a molecular weight of 735.07 g/mol. Its IUPAC name is 1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide.

Molecular Properties

Compound Name1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide
PubChem CID172697287
Molecular FormulaC46H66N6O2
Molecular Weight735.07 g/mol
Exact Mass734.52
IUPAC Name1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide
SMILESCN(C)C1(Cc2ccccc2)CCC(N)CC1.Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)N(C)CCc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C31H42N4O2.C15H24N2/c1-23-8-7-9-24(20-23)21-31(34(2)3)17-14-26(15-18-31)33-29(36)12-13-30(37)35(4)19-16-25-22-32-28-11-6-5-10-27(25)28;1-17(2)15(10-8-14(16)9-11-15)12-13-6-4-3-5-7-13/h5-11,20,22,26,32H,12-19,21H2,1-4H3,(H,33,36);3-7,14H,8-12,16H2,1-2H3
InChIKeyCMHSLLPPJIELCM-UHFFFAOYSA-N
XLogP7.29
TPSA97.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.07
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide with MolForge

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Related Compounds

N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]propanamide
CID 91455018
4-(4-benzylpiperidin-1-yl)-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide
CID 11555185
N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide
CID 66621119
N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide
CID 11634099
5-[2-(1H-indol-3-yl)ethyl-methylamino]-5-oxopentanoic acid
CID 23336462
N-[2-(1H-indol-3-yl)ethyl]-N,3-dimethylbenzamide
CID 11493048
N-cyclopropyl-4-(1H-indol-3-yl)butanamide
CID 729220
N-(4-aminocyclohexyl)-2-(3-methylphenyl)acetamide
CID 62387693
ethyl 4-[4-(1H-indol-3-yl)butanoylamino]piperidine-1-carboxylate
CID 51165109
3-cyano-N-[2-(1H-indol-3-yl)ethyl]-N-methylpropanamide
CID 115174014
(5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate
CID 91304802
N-(4-hydroxycyclohexyl)-3-(5-methyl-1H-indol-3-yl)propanamide
CID 111536296

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide?
The IUPAC name of 1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide (CID 172697287) is 1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide.
What is the SMILES notation for 1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide?
The canonical SMILES for 1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide is CN(C)C1(Cc2ccccc2)CCC(N)CC1.Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)N(C)CCc3c[nH]c4ccccc34)CC2)c1.
What is the InChIKey of 1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide?
The InChIKey is CMHSLLPPJIELCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2.C15H24N2/c1-23-8-7-9-24(20-23)21-31(34(2)3)17-14-26(15-18-31)33-29(36)12-13-30(37)35(4)19-16-25-22-32-28-11-6-5-10-27(25)28;1-17(2)15(10-8-14(16)9-11-15)12-13-6-4-3-5-7-13/h5-11,20,22,26,32H,12-19,21H2,1-4H3,(H,33,36);3-7,14H,8-12,16H2,1-2H3.
What are the key properties of 1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide?
1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide has a molecular weight of 735.07 g/mol, XLogP of 7.29, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-N,1-N-dimethylcyclohexane-1,4-diamine;N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 172697287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).