nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

C33H62N2O4 — CID 3909656

IUPACnonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCCCCCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCCCCCCC)CC2)CC1
InChIInChI=1S/C33H62N2O4/c1-3-5-7-9-11-13-15-25-38-32(36)34-30-21-17-28(18-22-30)27-29-19-23-31(24-20-29)35-33(37)39-26-16-14-12-10-8-6-4-2/h28-31H,3-27H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyIEPOXPIPJDICHY-UHFFFAOYSA-N
MW550.87 g/mol
LogP9.45
Rot. Bonds20

About nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 3909656) has the molecular formula C33H62N2O4 and a molecular weight of 550.87 g/mol. Its IUPAC name is nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namenonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID3909656
Molecular FormulaC33H62N2O4
Molecular Weight550.87 g/mol
Exact Mass550.47
IUPAC Namenonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCCCCCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCCCCCCC)CC2)CC1
InChIInChI=1S/C33H62N2O4/c1-3-5-7-9-11-13-15-25-38-32(36)34-30-21-17-28(18-22-30)27-29-19-23-31(24-20-29)35-33(37)39-26-16-14-12-10-8-6-4-2/h28-31H,3-27H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyIEPOXPIPJDICHY-UHFFFAOYSA-N
XLogP9.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 59.45
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 nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (CID 3909656) is nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is CCCCCCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCCCCCCC)CC2)CC1.
What is the InChIKey of nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is IEPOXPIPJDICHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62N2O4/c1-3-5-7-9-11-13-15-25-38-32(36)34-30-21-17-28(18-22-30)27-29-19-23-31(24-20-29)35-33(37)39-26-16-14-12-10-8-6-4-2/h28-31H,3-27H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 550.87 g/mol, XLogP of 9.45, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl N-[4-[[4-(nonoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 3909656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).