tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C23H34N2O5 — CID 58063239

IUPACtert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc(C)c(C(=O)/C(=C/N(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H34N2O5/c1-15-11-12-16(2)17(13-15)19(26)18(14-24(9)10)25(20(27)29-22(3,4)5)21(28)30-23(6,7)8/h11-14H,1-10H3/b18-14-
InChIKeyUNEOUFRCKYRTSC-JXAWBTAJSA-N
MW418.53 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 58063239) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID58063239
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Nametert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc(C)c(C(=O)/C(=C/N(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H34N2O5/c1-15-11-12-16(2)17(13-15)19(26)18(14-24(9)10)25(20(27)29-22(3,4)5)21(28)30-23(6,7)8/h11-14H,1-10H3/b18-14-
InChIKeyUNEOUFRCKYRTSC-JXAWBTAJSA-N
XLogP5.06
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 57362091
tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate
CID 60596780
tert-butyl N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]carbamate
CID 9074515
2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one
CID 121000550
3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 176659751
3,3-bis(2,5-dimethylphenyl)-N,N-dimethylprop-2-enamide
CID 102204543
tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate
CID 47082010
tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 66808714
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylcarbamate
CID 71742918
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 145340266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 58063239) is tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1ccc(C)c(C(=O)/C(=C/N(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is UNEOUFRCKYRTSC-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-15-11-12-16(2)17(13-15)19(26)18(14-24(9)10)25(20(27)29-22(3,4)5)21(28)30-23(6,7)8/h11-14H,1-10H3/b18-14-.
What are the key properties of tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 418.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 58063239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).