butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

C23H42N2O4 — CID 11742316

IUPACbutyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCC)CC2)CC1
InChIInChI=1S/C23H42N2O4/c1-3-5-15-28-22(26)24-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)25-23(27)29-16-6-4-2/h18-21H,3-17H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyXPMSIFQMNOZZLL-UHFFFAOYSA-N
MW410.60 g/mol
LogP5.55
Rot. Bonds10

About butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 11742316) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID11742316
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC Namebutyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCC)CC2)CC1
InChIInChI=1S/C23H42N2O4/c1-3-5-15-28-22(26)24-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)25-23(27)29-16-6-4-2/h18-21H,3-17H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyXPMSIFQMNOZZLL-UHFFFAOYSA-N
XLogP5.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (CID 11742316) is butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is CCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCC)CC2)CC1.
What is the InChIKey of butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is XPMSIFQMNOZZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O4/c1-3-5-15-28-22(26)24-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)25-23(27)29-16-6-4-2/h18-21H,3-17H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 410.60 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[[4-(butoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 11742316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).