butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate

C19H37NO3 — CID 142770238

IUPACbutyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCCCCOC(=O)NCC1(C)CC(OCCCC)CC(C)(C)C1
InChIInChI=1S/C19H37NO3/c1-6-8-10-22-16-12-18(3,4)14-19(5,13-16)15-20-17(21)23-11-9-7-2/h16H,6-15H2,1-5H3,(H,20,21)
InChIKeyCVUOLSYIWCVLSW-UHFFFAOYSA-N
MW327.51 g/mol
LogP4.91
Rot. Bonds9

About butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate

butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate (PubChem CID 142770238) has the molecular formula C19H37NO3 and a molecular weight of 327.51 g/mol. Its IUPAC name is butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate
PubChem CID142770238
Molecular FormulaC19H37NO3
Molecular Weight327.51 g/mol
Exact Mass327.28
IUPAC Namebutyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCCCCOC(=O)NCC1(C)CC(OCCCC)CC(C)(C)C1
InChIInChI=1S/C19H37NO3/c1-6-8-10-22-16-12-18(3,4)14-19(5,13-16)15-20-17(21)23-11-9-7-2/h16H,6-15H2,1-5H3,(H,20,21)
InChIKeyCVUOLSYIWCVLSW-UHFFFAOYSA-N
XLogP4.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 21156064
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 59172081
3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 156847292
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate
CID 118660514
2-[[3-[[[6,8-dioxo-13-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]tridecoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065449
6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate
CID 176797629
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium
CID 102492920
3-butoxy-1-methylcyclobutan-1-amine
CID 118087407

Frequently Asked Questions

What is the IUPAC name of butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The IUPAC name of butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate (CID 142770238) is butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate.
What is the SMILES notation for butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The canonical SMILES for butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate is CCCCOC(=O)NCC1(C)CC(OCCCC)CC(C)(C)C1.
What is the InChIKey of butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The InChIKey is CVUOLSYIWCVLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO3/c1-6-8-10-22-16-12-18(3,4)14-19(5,13-16)15-20-17(21)23-11-9-7-2/h16H,6-15H2,1-5H3,(H,20,21).
What are the key properties of butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate?
butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate has a molecular weight of 327.51 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 142770238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).