N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide

C16H15BrN2O3 — CID 34447397

IUPACN-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
SMILESO=C(/C=C/c1ccccc1Br)NCCNC(=O)c1ccco1
InChIInChI=1S/C16H15BrN2O3/c17-13-5-2-1-4-12(13)7-8-15(20)18-9-10-19-16(21)14-6-3-11-22-14/h1-8,11H,9-10H2,(H,18,20)(H,19,21)/b8-7+
InChIKeyQQWOZMCYCPWRPY-BQYQJAHWSA-N
MW363.21 g/mol
LogP2.60
Rot. Bonds6

About N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide

N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 34447397) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
PubChem CID34447397
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC NameN-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
SMILESO=C(/C=C/c1ccccc1Br)NCCNC(=O)c1ccco1
InChIInChI=1S/C16H15BrN2O3/c17-13-5-2-1-4-12(13)7-8-15(20)18-9-10-19-16(21)14-6-3-11-22-14/h1-8,11H,9-10H2,(H,18,20)(H,19,21)/b8-7+
InChIKeyQQWOZMCYCPWRPY-BQYQJAHWSA-N
XLogP2.60
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 38273653
N-[2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 33378211
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 55501031
(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
CID 51108653
N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 34447783
N-[10-(furan-2-carbonylamino)decyl]furan-2-carboxamide
CID 3147438
N-[2-[(2-chloroacetyl)amino]ethyl]furan-2-carboxamide
CID 108571159
(E)-3-(2-bromophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 51159430
(E)-3-(2-bromophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 9165843
(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283
[4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108929872

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide (CID 34447397) is N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide is O=C(/C=C/c1ccccc1Br)NCCNC(=O)c1ccco1.
What is the InChIKey of N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is QQWOZMCYCPWRPY-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c17-13-5-2-1-4-12(13)7-8-15(20)18-9-10-19-16(21)14-6-3-11-22-14/h1-8,11H,9-10H2,(H,18,20)(H,19,21)/b8-7+.
What are the key properties of N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 363.21 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 34447397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).