1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide

C16H22N4O — CID 26800374

IUPAC1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N[C@@H]3CCCC[C@H]3C)ccc21
InChIInChI=1S/C16H22N4O/c1-3-20-15-9-8-12(10-14(15)18-19-20)16(21)17-13-7-5-4-6-11(13)2/h8-11,13H,3-7H2,1-2H3,(H,17,21)/t11-,13-/m1/s1
InChIKeyDEJWJIPAEJNNKA-DGCLKSJQSA-N
MW286.38 g/mol
LogP2.76
Rot. Bonds3

About 1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide

1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide (PubChem CID 26800374) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide
PubChem CID26800374
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N[C@@H]3CCCC[C@H]3C)ccc21
InChIInChI=1S/C16H22N4O/c1-3-20-15-9-8-12(10-14(15)18-19-20)16(21)17-13-7-5-4-6-11(13)2/h8-11,13H,3-7H2,1-2H3,(H,17,21)/t11-,13-/m1/s1
InChIKeyDEJWJIPAEJNNKA-DGCLKSJQSA-N
XLogP2.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805898
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806200
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806199
1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide
CID 78849399
1-N,4-N-bis[(1S,2R)-2-methylcyclohexyl]benzene-1,4-dicarboxamide
CID 124805645
1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
CID 43187095
N-cyclopentyl-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111456
1-ethyl-N-[2-[(2S)-oxolan-2-yl]ethyl]benzotriazole-5-carboxamide
CID 30894759
1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide
CID 62520841
(1-ethylbenzotriazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 18105296
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide (CID 26800374) is 1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)N[C@@H]3CCCC[C@H]3C)ccc21.
What is the InChIKey of 1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide?
The InChIKey is DEJWJIPAEJNNKA-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H22N4O/c1-3-20-15-9-8-12(10-14(15)18-19-20)16(21)17-13-7-5-4-6-11(13)2/h8-11,13H,3-7H2,1-2H3,(H,17,21)/t11-,13-/m1/s1.
What are the key properties of 1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide?
1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 26800374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).