butyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate

C25H46N2O4 — CID 54004183

IUPACbutyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CCC(C(C)(C)C2CCC(NC(=O)OCCCC)CC2)CC1
InChIInChI=1S/C25H46N2O4/c1-5-7-17-30-23(28)26-21-13-9-19(10-14-21)25(3,4)20-11-15-22(16-12-20)27-24(29)31-18-8-6-2/h19-22H,5-18H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyKNRHVRBLBKEROT-UHFFFAOYSA-N
MW438.65 g/mol
LogP6.18
Rot. Bonds10

About butyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate

butyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate (PubChem CID 54004183) has the molecular formula C25H46N2O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is butyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate
PubChem CID54004183
Molecular FormulaC25H46N2O4
Molecular Weight438.65 g/mol
Exact Mass438.35
IUPAC Namebutyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CCC(C(C)(C)C2CCC(NC(=O)OCCCC)CC2)CC1
InChIInChI=1S/C25H46N2O4/c1-5-7-17-30-23(28)26-21-13-9-19(10-14-21)25(3,4)20-11-15-22(16-12-20)27-24(29)31-18-8-6-2/h19-22H,5-18H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyKNRHVRBLBKEROT-UHFFFAOYSA-N
XLogP6.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 56.18
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-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate?
The IUPAC name of butyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate (CID 54004183) is butyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for butyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate?
The canonical SMILES for butyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate is CCCCOC(=O)NC1CCC(C(C)(C)C2CCC(NC(=O)OCCCC)CC2)CC1.
What is the InChIKey of butyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate?
The InChIKey is KNRHVRBLBKEROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O4/c1-5-7-17-30-23(28)26-21-13-9-19(10-14-21)25(3,4)20-11-15-22(16-12-20)27-24(29)31-18-8-6-2/h19-22H,5-18H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of butyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate?
butyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate has a molecular weight of 438.65 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[2-[4-(butoxycarbonylamino)cyclohexyl]propan-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 54004183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).