(2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate

C17H22N2O3 — CID 90291996

IUPAC(2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate
SMILESC=C(C)C(C)(CC)COC(=O)Nc1ccc(C)c(N=C=O)c1
InChIInChI=1S/C17H22N2O3/c1-6-17(5,12(2)3)10-22-16(21)19-14-8-7-13(4)15(9-14)18-11-20/h7-9H,2,6,10H2,1,3-5H3,(H,19,21)
InChIKeyWLLRUWVTOGHCKP-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.50
Rot. Bonds6

About (2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate

(2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate (PubChem CID 90291996) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate.

Molecular Properties

Compound Name(2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate
PubChem CID90291996
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate
SMILESC=C(C)C(C)(CC)COC(=O)Nc1ccc(C)c(N=C=O)c1
InChIInChI=1S/C17H22N2O3/c1-6-17(5,12(2)3)10-22-16(21)19-14-8-7-13(4)15(9-14)18-11-20/h7-9H,2,6,10H2,1,3-5H3,(H,19,21)
InChIKeyWLLRUWVTOGHCKP-UHFFFAOYSA-N
XLogP4.50
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-isocyanato-4-methylphenyl)carbamate
CID 71331875
2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate
CID 21307361
[2-ethyl-5-(3-isocyanato-4-methylanilino)-2-[(3-isocyanato-4-methylphenyl)carbamoyloxymethyl]-5-oxopentyl] 3-isocyanato-5-methylbenzoate
CID 121403733
2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid
CID 169354714
ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene
CID 158843875
3-(3-isocyanato-4-methylanilino)-2,2-dimethylpropanal
CID 123402107
N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline
CID 59949745
2,4-diisocyanato-1-methylbenzene;methylideneurea
CID 160514739
(2-amino-2-ethylbutyl) N-(3-methylphenyl)carbamate
CID 79338375
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065
2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene
CID 88681911
[2-[[3-methyl-4-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 90262231

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate?
The IUPAC name of (2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate (CID 90291996) is (2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate.
What is the SMILES notation for (2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate?
The canonical SMILES for (2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate is C=C(C)C(C)(CC)COC(=O)Nc1ccc(C)c(N=C=O)c1.
What is the InChIKey of (2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate?
The InChIKey is WLLRUWVTOGHCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-6-17(5,12(2)3)10-22-16(21)19-14-8-7-13(4)15(9-14)18-11-20/h7-9H,2,6,10H2,1,3-5H3,(H,19,21).
What are the key properties of (2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate?
(2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate has a molecular weight of 302.37 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2,3-dimethylbut-3-enyl) N-(3-isocyanato-4-methylphenyl)carbamate is sourced from PubChem (CID 90291996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).