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

C27H24BrN3O4 — CID 139764735

IUPAC2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate
SMILESO=C(NCCc1ccc(NC(=O)c2ccccn2)c(Br)c1)OCCOc1cccc2ccccc12
InChIInChI=1S/C27H24BrN3O4/c28-22-18-19(11-12-23(22)31-26(32)24-9-3-4-14-29-24)13-15-30-27(33)35-17-16-34-25-10-5-7-20-6-1-2-8-21(20)25/h1-12,14,18H,13,15-17H2,(H,30,33)(H,31,32)
InChIKeyLNWLYFUTXXHBOT-UHFFFAOYSA-N
MW534.41 g/mol
LogP5.60
Rot. Bonds9

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

2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate (PubChem CID 139764735) has the molecular formula C27H24BrN3O4 and a molecular weight of 534.41 g/mol. Its IUPAC name is 2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Name2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate
PubChem CID139764735
Molecular FormulaC27H24BrN3O4
Molecular Weight534.41 g/mol
Exact Mass533.10
IUPAC Name2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate
SMILESO=C(NCCc1ccc(NC(=O)c2ccccn2)c(Br)c1)OCCOc1cccc2ccccc12
InChIInChI=1S/C27H24BrN3O4/c28-22-18-19(11-12-23(22)31-26(32)24-9-3-4-14-29-24)13-15-30-27(33)35-17-16-34-25-10-5-7-20-6-1-2-8-21(20)25/h1-12,14,18H,13,15-17H2,(H,30,33)(H,31,32)
InChIKeyLNWLYFUTXXHBOT-UHFFFAOYSA-N
XLogP5.60
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.41
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide
CID 139764742
2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-phenylbutyl)carbamate
CID 139764657
butyl N-(2-naphthalen-1-yloxyethyl)carbamate
CID 19174706
bis(2-naphthalen-1-yloxyethyl) carbonate
CID 57035339
N-[2-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 2516124
N-(2-bromo-5-chloro-4-methylphenyl)pyridine-2-carboxamide
CID 113445582
3-bromo-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174691
N-(6-bromo-2-methyl-3-pyridinyl)pyridine-2-carboxamide
CID 103909689
N-[2-(1,3-benzoxazol-6-yl)ethyl]pyridine-2-carboxamide
CID 110796039
2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate
CID 139764722
N-[[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide
CID 16966571
6-N-(2-methoxyphenyl)-2-N-(2-phenylethyl)pyridine-2,6-dicarboxamide
CID 109098461

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate?
The IUPAC name of 2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate (CID 139764735) is 2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate.
What is the SMILES notation for 2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate?
The canonical SMILES for 2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate is O=C(NCCc1ccc(NC(=O)c2ccccn2)c(Br)c1)OCCOc1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate?
The InChIKey is LNWLYFUTXXHBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O4/c28-22-18-19(11-12-23(22)31-26(32)24-9-3-4-14-29-24)13-15-30-27(33)35-17-16-34-25-10-5-7-20-6-1-2-8-21(20)25/h1-12,14,18H,13,15-17H2,(H,30,33)(H,31,32).
What are the key properties of 2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate?
2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate has a molecular weight of 534.41 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yloxyethyl N-[2-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 139764735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).