heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

C29H54N2O4 — CID 3439383

IUPACheptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCCCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCCCCC)CC2)CC1
InChIInChI=1S/C29H54N2O4/c1-3-5-7-9-11-21-34-28(32)30-26-17-13-24(14-18-26)23-25-15-19-27(20-16-25)31-29(33)35-22-12-10-8-6-4-2/h24-27H,3-23H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyAAYOQADWDYNOHR-UHFFFAOYSA-N
MW494.76 g/mol
LogP7.89
Rot. Bonds16

About heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 3439383) has the molecular formula C29H54N2O4 and a molecular weight of 494.76 g/mol. Its IUPAC name is heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nameheptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID3439383
Molecular FormulaC29H54N2O4
Molecular Weight494.76 g/mol
Exact Mass494.41
IUPAC Nameheptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCCCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCCCCC)CC2)CC1
InChIInChI=1S/C29H54N2O4/c1-3-5-7-9-11-21-34-28(32)30-26-17-13-24(14-18-26)23-25-15-19-27(20-16-25)31-29(33)35-22-12-10-8-6-4-2/h24-27H,3-23H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyAAYOQADWDYNOHR-UHFFFAOYSA-N
XLogP7.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 57.89
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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Related Compounds

Dimethyl (methylenedi-4,1-cyclohexanediyl)biscarbamate
CID 756999
4-cyclohexylbutyl N-cyclohexylcarbamate
CID 22978793
Diethylhexyl IPDI
CID 54482767
Dioctyldodecyl IPDI
CID 59172071
Didecyltetradecyl IPDI
CID 71587599
Dihexyldecyl IPDI
CID 71587600
Dioctyldecyl IPDI
CID 71587601
Dibutylhexyl IPDI
CID 71587602
4,4'-Methylenebis(N-butoxycarbonylcyclohexanamine)
CID 11742316
Carbamic acid, [3-[[[(isododecyloxy)carbonyl]amino]methyl]-3,5,5-trimethylcyclohexyl]-, isododecyl ester
CID 165362812
Tecoflex
CID 3086063
2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 71233696

Frequently Asked Questions

What is the IUPAC name of heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (CID 3439383) is heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is CCCCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCCCCC)CC2)CC1.
What is the InChIKey of heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is AAYOQADWDYNOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O4/c1-3-5-7-9-11-21-34-28(32)30-26-17-13-24(14-18-26)23-25-15-19-27(20-16-25)31-29(33)35-22-12-10-8-6-4-2/h24-27H,3-23H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 494.76 g/mol, XLogP of 7.89, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl N-[4-[[4-(heptoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 3439383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).