butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate

C17H24BrNO3 — CID 174741903

IUPACbutyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate
SMILESCCCCOC(=O)NC(C(=O)CCCC)c1ccc(Br)cc1
InChIInChI=1S/C17H24BrNO3/c1-3-5-7-15(20)16(13-8-10-14(18)11-9-13)19-17(21)22-12-6-4-2/h8-11,16H,3-7,12H2,1-2H3,(H,19,21)
InChIKeyXGUJZUSSFGXSEF-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.78
Rot. Bonds9

About butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate

butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate (PubChem CID 174741903) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate
PubChem CID174741903
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Namebutyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate
SMILESCCCCOC(=O)NC(C(=O)CCCC)c1ccc(Br)cc1
InChIInChI=1S/C17H24BrNO3/c1-3-5-7-15(20)16(13-8-10-14(18)11-9-13)19-17(21)22-12-6-4-2/h8-11,16H,3-7,12H2,1-2H3,(H,19,21)
InChIKeyXGUJZUSSFGXSEF-UHFFFAOYSA-N
XLogP4.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate
CID 12965365
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid
CID 119197860
N-[(4-bromophenyl)-(pentanoylamino)methyl]pentanamide
CID 2526890
butyl N-(1-phenylethyl)carbamate
CID 571821
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid
CID 69143471
butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate
CID 69048784
butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate
CID 3692133
ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
CID 95358471
butyl N-(2,4-dibromophenyl)carbamate
CID 56698243

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate?
The IUPAC name of butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate (CID 174741903) is butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate.
What is the SMILES notation for butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate?
The canonical SMILES for butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate is CCCCOC(=O)NC(C(=O)CCCC)c1ccc(Br)cc1.
What is the InChIKey of butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate?
The InChIKey is XGUJZUSSFGXSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-3-5-7-15(20)16(13-8-10-14(18)11-9-13)19-17(21)22-12-6-4-2/h8-11,16H,3-7,12H2,1-2H3,(H,19,21).
What are the key properties of butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate?
butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate has a molecular weight of 370.29 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate is sourced from PubChem (CID 174741903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).