2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate

C28H31BrN4O5 — CID 139764657

IUPAC2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate
SMILESCC(OC(=O)NCCOC(=O)NCCCCc1ccccc1)c1ccc(NC(=O)c2ccccn2)c(Br)c1
InChIInChI=1S/C28H31BrN4O5/c1-20(22-13-14-24(23(29)19-22)33-26(34)25-12-6-8-15-30-25)38-28(36)32-17-18-37-27(35)31-16-7-5-11-21-9-3-2-4-10-21/h2-4,6,8-10,12-15,19-20H,5,7,11,16-18H2,1H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyVWSZYFRFTWHZDA-UHFFFAOYSA-N
MW583.48 g/mol
LogP5.63
Rot. Bonds12

About 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate

2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate (PubChem CID 139764657) has the molecular formula C28H31BrN4O5 and a molecular weight of 583.48 g/mol. Its IUPAC name is 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate.

Molecular Properties

Compound Name2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate
PubChem CID139764657
Molecular FormulaC28H31BrN4O5
Molecular Weight583.48 g/mol
Exact Mass582.15
IUPAC Name2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate
SMILESCC(OC(=O)NCCOC(=O)NCCCCc1ccccc1)c1ccc(NC(=O)c2ccccn2)c(Br)c1
InChIInChI=1S/C28H31BrN4O5/c1-20(22-13-14-24(23(29)19-22)33-26(34)25-12-6-8-15-30-25)38-28(36)32-17-18-37-27(35)31-16-7-5-11-21-9-3-2-4-10-21/h2-4,6,8-10,12-15,19-20H,5,7,11,16-18H2,1H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyVWSZYFRFTWHZDA-UHFFFAOYSA-N
XLogP5.63
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.48
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate
CID 139764722
1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate
CID 139777119
2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate
CID 139764735
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488
butyl N-(5-phenylpentyl)carbamate
CID 69404409
decyl N-(4-phenylbutyl)carbamate
CID 101211373
benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate
CID 55874161
3-phenylpropyl N-(2-phenoxyethyl)carbamate
CID 6733581
N-(5-bromo-4-methylpentyl)pyridine-2-carboxamide
CID 106157892
1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 36520752
2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate
CID 67847457
2-N-(2-methoxyphenyl)-4-N-(3-phenylpropyl)pyridine-2,4-dicarboxamide
CID 109089048

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate?
The IUPAC name of 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate (CID 139764657) is 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate.
What is the SMILES notation for 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate?
The canonical SMILES for 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate is CC(OC(=O)NCCOC(=O)NCCCCc1ccccc1)c1ccc(NC(=O)c2ccccn2)c(Br)c1.
What is the InChIKey of 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate?
The InChIKey is VWSZYFRFTWHZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O5/c1-20(22-13-14-24(23(29)19-22)33-26(34)25-12-6-8-15-30-25)38-28(36)32-17-18-37-27(35)31-16-7-5-11-21-9-3-2-4-10-21/h2-4,6,8-10,12-15,19-20H,5,7,11,16-18H2,1H3,(H,31,35)(H,32,36)(H,33,34).
What are the key properties of 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate?
2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate has a molecular weight of 583.48 g/mol, XLogP of 5.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate is sourced from PubChem (CID 139764657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).