[2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate

C25H38N2O5 — CID 168846544

IUPAC[2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate
SMILESCC1CCC(C(OC(=O)NC(C)(C)C)C(=O)Nc2ccc(C3CCOC(O)C3)cc2)CC1
InChIInChI=1S/C25H38N2O5/c1-16-5-7-18(8-6-16)22(32-24(30)27-25(2,3)4)23(29)26-20-11-9-17(10-12-20)19-13-14-31-21(28)15-19/h9-12,16,18-19,21-22,28H,5-8,13-15H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyKKZFJCWRTLGFGY-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.56
Rot. Bonds5

About [2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate

[2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate (PubChem CID 168846544) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is [2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate
PubChem CID168846544
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Name[2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate
SMILESCC1CCC(C(OC(=O)NC(C)(C)C)C(=O)Nc2ccc(C3CCOC(O)C3)cc2)CC1
InChIInChI=1S/C25H38N2O5/c1-16-5-7-18(8-6-16)22(32-24(30)27-25(2,3)4)23(29)26-20-11-9-17(10-12-20)19-13-14-31-21(28)15-19/h9-12,16,18-19,21-22,28H,5-8,13-15H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyKKZFJCWRTLGFGY-UHFFFAOYSA-N
XLogP4.56
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate?
The IUPAC name of [2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate (CID 168846544) is [2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate?
The canonical SMILES for [2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate is CC1CCC(C(OC(=O)NC(C)(C)C)C(=O)Nc2ccc(C3CCOC(O)C3)cc2)CC1.
What is the InChIKey of [2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate?
The InChIKey is KKZFJCWRTLGFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-16-5-7-18(8-6-16)22(32-24(30)27-25(2,3)4)23(29)26-20-11-9-17(10-12-20)19-13-14-31-21(28)15-19/h9-12,16,18-19,21-22,28H,5-8,13-15H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of [2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate?
[2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate has a molecular weight of 446.59 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-hydroxyoxan-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate is sourced from PubChem (CID 168846544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).