1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide

C20H31N5O — CID 92613232

IUPAC1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide
SMILESCC(C)[C@@H](CNC(=O)c1ccc2c(c1)nnn2C1CCCCC1)N(C)C
InChIInChI=1S/C20H31N5O/c1-14(2)19(24(3)4)13-21-20(26)15-10-11-18-17(12-15)22-23-25(18)16-8-6-5-7-9-16/h10-12,14,16,19H,5-9,13H2,1-4H3,(H,21,26)/t19-/m1/s1
InChIKeyGEODJRVYPMNSET-LJQANCHMSA-N
MW357.50 g/mol
LogP3.25
Rot. Bonds6

About 1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide

1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide (PubChem CID 92613232) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide
PubChem CID92613232
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide
SMILESCC(C)[C@@H](CNC(=O)c1ccc2c(c1)nnn2C1CCCCC1)N(C)C
InChIInChI=1S/C20H31N5O/c1-14(2)19(24(3)4)13-21-20(26)15-10-11-18-17(12-15)22-23-25(18)16-8-6-5-7-9-16/h10-12,14,16,19H,5-9,13H2,1-4H3,(H,21,26)/t19-/m1/s1
InChIKeyGEODJRVYPMNSET-LJQANCHMSA-N
XLogP3.25
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclohexyl-N-[(2R)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide
CID 92613233
ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051674
1-cyclohexylbenzotriazole-5-carboxamide
CID 53015649
1-cyclohexylbenzotriazole-5-carboxylate
CID 7013530
1-cyclopentyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzotriazole-5-carboxamide
CID 46296501
1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide
CID 46952052
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
6-bromo-N-[2-(dimethylamino)-3-methylbutyl]pyridine-3-carboxamide
CID 66463336
N-[2-(dimethylamino)-3-methylbutyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 24650096
1-ethyl-N-(3-hydroxy-2-methylpropyl)benzotriazole-5-carboxamide
CID 65031697
2-cyclohexyl-N-(2-hydroxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 78855304
1-cyclopentyl-N-(3-propan-2-yloxypropyl)benzimidazole-5-carboxamide
CID 5113632

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide (CID 92613232) is 1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide is CC(C)[C@@H](CNC(=O)c1ccc2c(c1)nnn2C1CCCCC1)N(C)C.
What is the InChIKey of 1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide?
The InChIKey is GEODJRVYPMNSET-LJQANCHMSA-N. The full InChI is InChI=1S/C20H31N5O/c1-14(2)19(24(3)4)13-21-20(26)15-10-11-18-17(12-15)22-23-25(18)16-8-6-5-7-9-16/h10-12,14,16,19H,5-9,13H2,1-4H3,(H,21,26)/t19-/m1/s1.
What are the key properties of 1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide?
1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 92613232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).