[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate

C27H35N5O2 — CID 163469234

IUPAC[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
SMILESCCC1CCCC(Nc2ccc(-c3nnn(C)c3COC(=O)N(C)Cc3ccccc3)cc2)C1
InChIInChI=1S/C27H35N5O2/c1-4-20-11-8-12-24(17-20)28-23-15-13-22(14-16-23)26-25(32(3)30-29-26)19-34-27(33)31(2)18-21-9-6-5-7-10-21/h5-7,9-10,13-16,20,24,28H,4,8,11-12,17-19H2,1-3H3
InChIKeyVEWARSPGNMMFRW-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.63
Rot. Bonds8

About [5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate

[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate (PubChem CID 163469234) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is [5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
PubChem CID163469234
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
SMILESCCC1CCCC(Nc2ccc(-c3nnn(C)c3COC(=O)N(C)Cc3ccccc3)cc2)C1
InChIInChI=1S/C27H35N5O2/c1-4-20-11-8-12-24(17-20)28-23-15-13-22(14-16-23)26-25(32(3)30-29-26)19-34-27(33)31(2)18-21-9-6-5-7-10-21/h5-7,9-10,13-16,20,24,28H,4,8,11-12,17-19H2,1-3H3
InChIKeyVEWARSPGNMMFRW-UHFFFAOYSA-N
XLogP5.63
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The IUPAC name of [5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate (CID 163469234) is [5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate.
What is the SMILES notation for [5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The canonical SMILES for [5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate is CCC1CCCC(Nc2ccc(-c3nnn(C)c3COC(=O)N(C)Cc3ccccc3)cc2)C1.
What is the InChIKey of [5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The InChIKey is VEWARSPGNMMFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-4-20-11-8-12-24(17-20)28-23-15-13-22(14-16-23)26-25(32(3)30-29-26)19-34-27(33)31(2)18-21-9-6-5-7-10-21/h5-7,9-10,13-16,20,24,28H,4,8,11-12,17-19H2,1-3H3.
What are the key properties of [5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate has a molecular weight of 461.61 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate is sourced from PubChem (CID 163469234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).