benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate

C20H22BrNO2 — CID 170495136

IUPACbenzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate
SMILESCc1cc(Br)cc(C)c1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H22BrNO2/c1-15-12-18(21)13-16(2)19(15)10-6-7-11-22-20(23)24-14-17-8-4-3-5-9-17/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,22,23)
InChIKeyFLPGDYZDFCBCSC-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.40
Rot. Bonds6

About benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate

benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate (PubChem CID 170495136) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate
PubChem CID170495136
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Namebenzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate
SMILESCc1cc(Br)cc(C)c1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H22BrNO2/c1-15-12-18(21)13-16(2)19(15)10-6-7-11-22-20(23)24-14-17-8-4-3-5-9-17/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,22,23)
InChIKeyFLPGDYZDFCBCSC-UHFFFAOYSA-N
XLogP5.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170493848
benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
CID 170493753
3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494550
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494526
benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate
CID 170493786
benzyl N-[3-(4-methoxy-2,6-dimethylphenyl)prop-2-enyl]carbamate
CID 169471931
benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
CID 170493624
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate (CID 170495136) is benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate is Cc1cc(Br)cc(C)c1C=CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate?
The InChIKey is FLPGDYZDFCBCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-15-12-18(21)13-16(2)19(15)10-6-7-11-22-20(23)24-14-17-8-4-3-5-9-17/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,22,23).
What are the key properties of benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate?
benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate has a molecular weight of 388.31 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170495136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).