ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane)

C23H40N4O6 — CID 91086955

IUPACethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane)
SMILESCC1(N=C=O)CCCCC1.CC1(N=C=O)CCCCC1.CCNC(=O)OCOC(=O)NCC
InChIInChI=1S/2C8H13NO.C7H14N2O4/c2*1-8(9-7-10)5-3-2-4-6-8;1-3-8-6(10)12-5-13-7(11)9-4-2/h2*2-6H2,1H3;3-5H2,1-2H3,(H,8,10)(H,9,11)
InChIKeyLMZVNNDVBPMSBW-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.53
Rot. Bonds6

About ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane)

ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane) (PubChem CID 91086955) has the molecular formula C23H40N4O6 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane).

Molecular Properties

Compound Nameethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane)
PubChem CID91086955
Molecular FormulaC23H40N4O6
Molecular Weight468.60 g/mol
Exact Mass468.29
IUPAC Nameethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane)
SMILESCC1(N=C=O)CCCCC1.CC1(N=C=O)CCCCC1.CCNC(=O)OCOC(=O)NCC
InChIInChI=1S/2C8H13NO.C7H14N2O4/c2*1-8(9-7-10)5-3-2-4-6-8;1-3-8-6(10)12-5-13-7(11)9-4-2/h2*2-6H2,1H3;3-5H2,1-2H3,(H,8,10)(H,9,11)
InChIKeyLMZVNNDVBPMSBW-UHFFFAOYSA-N
XLogP4.53
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

azane;ethyl N-ethylcarbamate
CID 88547448
N-ethyl-1-hydroxycyclopentane-1-carboxamide
CID 131085818
1-[(ethoxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435935
methyl N-[[1-[(methoxycarbonylamino)methyl]cyclohexyl]methyl]carbamate
CID 19883848
methylcarbamoyloxymethyl N-methylcarbamate;methylimino(oxo)methane
CID 162238586
1-(1-carbamothioylcyclooctyl)-3-ethylurea
CID 61122567
4-(ethylcarbamoyloxy)butyl N-ethylcarbamate;methane
CID 158264947
bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate
CID 59950979
but-2-ynyl N-ethylcarbamate
CID 91110394
N'-(1-methylcyclohexyl)methanediimine
CID 87235654
cyclohexyl N-ethylcarbamate
CID 22978796
(1-methylcyclohexyl) N-[2-[(1-methylcyclohexyl)oxycarbonylamino]ethyl]carbamate
CID 59584170

Frequently Asked Questions

What is the IUPAC name of ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane)?
The IUPAC name of ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane) (CID 91086955) is ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane).
What is the SMILES notation for ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane)?
The canonical SMILES for ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane) is CC1(N=C=O)CCCCC1.CC1(N=C=O)CCCCC1.CCNC(=O)OCOC(=O)NCC.
What is the InChIKey of ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane)?
The InChIKey is LMZVNNDVBPMSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13NO.C7H14N2O4/c2*1-8(9-7-10)5-3-2-4-6-8;1-3-8-6(10)12-5-13-7(11)9-4-2/h2*2-6H2,1H3;3-5H2,1-2H3,(H,8,10)(H,9,11).
What are the key properties of ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane)?
ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane) has a molecular weight of 468.60 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethylcarbamoyloxymethyl N-ethylcarbamate;bis(1-isocyanato-1-methylcyclohexane) is sourced from PubChem (CID 91086955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).