(6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one

C20H22N4O — CID 154708578

IUPAC(6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one
SMILESCc1ccc(NC[C@@H]2CCCC(n3nnc4ccccc43)C2=O)cc1
InChIInChI=1S/C20H22N4O/c1-14-9-11-16(12-10-14)21-13-15-5-4-8-19(20(15)25)24-18-7-3-2-6-17(18)22-23-24/h2-3,6-7,9-12,15,19,21H,4-5,8,13H2,1H3/t15-,19?/m0/s1
InChIKeyLCTHZLAERKNYGW-FUKCDUGKSA-N
MW334.42 g/mol
LogP3.76
Rot. Bonds4

About (6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one

(6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one (PubChem CID 154708578) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name(6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one
PubChem CID154708578
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one
SMILESCc1ccc(NC[C@@H]2CCCC(n3nnc4ccccc43)C2=O)cc1
InChIInChI=1S/C20H22N4O/c1-14-9-11-16(12-10-14)21-13-15-5-4-8-19(20(15)25)24-18-7-3-2-6-17(18)22-23-24/h2-3,6-7,9-12,15,19,21H,4-5,8,13H2,1H3/t15-,19?/m0/s1
InChIKeyLCTHZLAERKNYGW-FUKCDUGKSA-N
XLogP3.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
CID 101191795
2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 3771759
2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one
CID 154708581
[4-(benzotriazol-1-ylmethylamino)phenyl]-piperidin-1-ylmethanone
CID 12669213
(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7034706
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1469614
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 1469612
[(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid
CID 138597703
1-(5-methyl-6-phenyl-2,3-dihydro-1H-pyrrolizin-1-yl)benzotriazole
CID 10615178
1-[2-(4-methylanilino)ethyl]quinoxalin-2-one
CID 62564379
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 645302
N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline
CID 21233477

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one?
The IUPAC name of (6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one (CID 154708578) is (6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one.
What is the SMILES notation for (6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one?
The canonical SMILES for (6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one is Cc1ccc(NC[C@@H]2CCCC(n3nnc4ccccc43)C2=O)cc1.
What is the InChIKey of (6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one?
The InChIKey is LCTHZLAERKNYGW-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H22N4O/c1-14-9-11-16(12-10-14)21-13-15-5-4-8-19(20(15)25)24-18-7-3-2-6-17(18)22-23-24/h2-3,6-7,9-12,15,19,21H,4-5,8,13H2,1H3/t15-,19?/m0/s1.
What are the key properties of (6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one?
(6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one has a molecular weight of 334.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one is sourced from PubChem (CID 154708578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).