tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate

C27H35N3O3 — CID 70000487

IUPACtert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(CC2CCC(N)(N(C)C(=O)OC(C)(C)C)CC2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C27H35N3O3/c1-26(2,3)33-25(31)30(4)27(29)14-12-19(13-15-27)16-21-8-11-24(32-5)23(17-21)22-9-6-20(18-28)7-10-22/h6-11,17,19H,12-16,29H2,1-5H3
InChIKeyLNABADHCCRCRAF-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate (PubChem CID 70000487) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate
PubChem CID70000487
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Nametert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(CC2CCC(N)(N(C)C(=O)OC(C)(C)C)CC2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C27H35N3O3/c1-26(2,3)33-25(31)30(4)27(29)14-12-19(13-15-27)16-21-8-11-24(32-5)23(17-21)22-9-6-20(18-28)7-10-22/h6-11,17,19H,12-16,29H2,1-5H3
InChIKeyLNABADHCCRCRAF-UHFFFAOYSA-N
XLogP5.49
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate 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 tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate (CID 70000487) is tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate is COc1ccc(CC2CCC(N)(N(C)C(=O)OC(C)(C)C)CC2)cc1-c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is LNABADHCCRCRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-26(2,3)33-25(31)30(4)27(29)14-12-19(13-15-27)16-21-8-11-24(32-5)23(17-21)22-9-6-20(18-28)7-10-22/h6-11,17,19H,12-16,29H2,1-5H3.
What are the key properties of tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 449.60 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 70000487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).