methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

C22H40N2O4 — CID 170941393

IUPACmethyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OC)CC2)CC1
InChIInChI=1S/C22H40N2O4/c1-3-4-5-6-15-28-22(26)24-20-13-9-18(10-14-20)16-17-7-11-19(12-8-17)23-21(25)27-2/h17-20H,3-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNYZGCRQITZEZPJ-UHFFFAOYSA-N
MW396.57 g/mol
LogP5.16
Rot. Bonds9

About methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 170941393) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID170941393
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Namemethyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OC)CC2)CC1
InChIInChI=1S/C22H40N2O4/c1-3-4-5-6-15-28-22(26)24-20-13-9-18(10-14-20)16-17-7-11-19(12-8-17)23-21(25)27-2/h17-20H,3-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNYZGCRQITZEZPJ-UHFFFAOYSA-N
XLogP5.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide
CID 139432866
4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid
CID 154976396
methyl N-[4-(cyclohexylmethyl)cyclohexyl]carbamate
CID 54392444
2-(dibutylamino)ethyl N-[4-(cyclohexylmethyl)cyclohexyl]carbamate
CID 71191343
4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate
CID 159322941
amino N-[4-[[4-(aminooxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 126490326
butyl N-(4-formylcyclohexyl)carbamate
CID 87266632
ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate
CID 91098128
ethyl N-(4-butylcyclohexyl)carbamate
CID 145473547
6-O-[6-[6-[6-[6-[6-[[4-[[4-[[1-decanoyloxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]hexoxy]-6-oxohexanoyl]oxyhexoxy]-6-oxohexanoyl]oxyhexyl] 1-O-ethyl hexanedioate
CID 171590295

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (CID 170941393) is methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is CCCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OC)CC2)CC1.
What is the InChIKey of methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is NYZGCRQITZEZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-3-4-5-6-15-28-22(26)24-20-13-9-18(10-14-20)16-17-7-11-19(12-8-17)23-21(25)27-2/h17-20H,3-16H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 396.57 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 170941393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).