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

C25H31N5O2 — CID 155007616

IUPAC[5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
SMILESCN(Cc1ccccc1)C(=O)OCc1c(-c2ccc(NC3CCCCC3)cc2)nnn1C
InChIInChI=1S/C25H31N5O2/c1-29(17-19-9-5-3-6-10-19)25(31)32-18-23-24(27-28-30(23)2)20-13-15-22(16-14-20)26-21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21,26H,4,7-8,11-12,17-18H2,1-2H3
InChIKeyZZOHWVXHVCRHKC-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.00
Rot. Bonds7

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

[5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate (PubChem CID 155007616) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is [5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name[5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
PubChem CID155007616
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name[5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
SMILESCN(Cc1ccccc1)C(=O)OCc1c(-c2ccc(NC3CCCCC3)cc2)nnn1C
InChIInChI=1S/C25H31N5O2/c1-29(17-19-9-5-3-6-10-19)25(31)32-18-23-24(27-28-30(23)2)20-13-15-22(16-14-20)26-21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21,26H,4,7-8,11-12,17-18H2,1-2H3
InChIKeyZZOHWVXHVCRHKC-UHFFFAOYSA-N
XLogP5.00
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The IUPAC name of [5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate (CID 155007616) is [5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate.
What is the SMILES notation for [5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The canonical SMILES for [5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate is CN(Cc1ccccc1)C(=O)OCc1c(-c2ccc(NC3CCCCC3)cc2)nnn1C.
What is the InChIKey of [5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The InChIKey is ZZOHWVXHVCRHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-29(17-19-9-5-3-6-10-19)25(31)32-18-23-24(27-28-30(23)2)20-13-15-22(16-14-20)26-21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21,26H,4,7-8,11-12,17-18H2,1-2H3.
What are the key properties of [5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
[5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate has a molecular weight of 433.56 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate is sourced from PubChem (CID 155007616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).