propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate

C35H68N2O4 — CID 59172081

IUPACpropyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCCC)C1
InChIInChI=1S/C35H68N2O4/c1-7-10-12-14-16-17-19-21-23-30(22-20-18-15-13-11-8-2)27-41-33(39)37-31-25-34(4,5)28-35(6,26-31)29-36-32(38)40-24-9-3/h30-31H,7-29H2,1-6H3,(H,36,38)(H,37,39)
InChIKeyYENOFCYBMNKZPE-UHFFFAOYSA-N
MW580.94 g/mol
LogP10.33
Rot. Bonds23

About propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate

propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate (PubChem CID 59172081) has the molecular formula C35H68N2O4 and a molecular weight of 580.94 g/mol. Its IUPAC name is propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namepropyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
PubChem CID59172081
Molecular FormulaC35H68N2O4
Molecular Weight580.94 g/mol
Exact Mass580.52
IUPAC Namepropyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCCC)C1
InChIInChI=1S/C35H68N2O4/c1-7-10-12-14-16-17-19-21-23-30(22-20-18-15-13-11-8-2)27-41-33(39)37-31-25-34(4,5)28-35(6,26-31)29-36-32(38)40-24-9-3/h30-31H,7-29H2,1-6H3,(H,36,38)(H,37,39)
InChIKeyYENOFCYBMNKZPE-UHFFFAOYSA-N
XLogP10.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.94
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

[(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate
CID 137048957
2-[2-[[5-(2-hexyldecoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-(2-hexyldecoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 135911737
2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 126746315
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethyl N-methylcarbamate;2-octyldodecyl N-(3-ethyl-3,5,5-trimethylcyclohexyl)carbamate
CID 157306186
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 156847292
hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium
CID 170651561
dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium
CID 102492920
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 118911971

Frequently Asked Questions

What is the IUPAC name of propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate?
The IUPAC name of propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate (CID 59172081) is propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate.
What is the SMILES notation for propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate?
The canonical SMILES for propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate is CCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCCC)C1.
What is the InChIKey of propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate?
The InChIKey is YENOFCYBMNKZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68N2O4/c1-7-10-12-14-16-17-19-21-23-30(22-20-18-15-13-11-8-2)27-41-33(39)37-31-25-34(4,5)28-35(6,26-31)29-36-32(38)40-24-9-3/h30-31H,7-29H2,1-6H3,(H,36,38)(H,37,39).
What are the key properties of propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate?
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate has a molecular weight of 580.94 g/mol, XLogP of 10.33, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 59172081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).