2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate

C18H32N2O4 — CID 21156064

IUPAC2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCCCCOCCOC(=O)NCC1(C)CC(N=C=O)CC(C)(C)C1
InChIInChI=1S/C18H32N2O4/c1-5-6-7-23-8-9-24-16(22)19-13-18(4)11-15(20-14-21)10-17(2,3)12-18/h15H,5-13H2,1-4H3,(H,19,22)
InChIKeyQAFZRSFQQKZJBF-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.45
Rot. Bonds9

About 2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate

2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate (PubChem CID 21156064) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Name2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
PubChem CID21156064
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCCCCOCCOC(=O)NCC1(C)CC(N=C=O)CC(C)(C)C1
InChIInChI=1S/C18H32N2O4/c1-5-6-7-23-8-9-24-16(22)19-13-18(4)11-15(20-14-21)10-17(2,3)12-18/h15H,5-13H2,1-4H3,(H,19,22)
InChIKeyQAFZRSFQQKZJBF-UHFFFAOYSA-N
XLogP3.45
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 129206540
oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 59804592
butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 142770238
(2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid
CID 130306288
[1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 140673206
hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 170851602
ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 87581632
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate
CID 156541956
[1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 140673230
N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174707483

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The IUPAC name of 2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate (CID 21156064) is 2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate.
What is the SMILES notation for 2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The canonical SMILES for 2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate is CCCCOCCOC(=O)NCC1(C)CC(N=C=O)CC(C)(C)C1.
What is the InChIKey of 2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The InChIKey is QAFZRSFQQKZJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-5-6-7-23-8-9-24-16(22)19-13-18(4)11-15(20-14-21)10-17(2,3)12-18/h15H,5-13H2,1-4H3,(H,19,22).
What are the key properties of 2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate has a molecular weight of 340.46 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 21156064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).