4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide

C18H15N3O4 — CID 27649998

IUPAC4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
SMILESO=C(NCc1ccco1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O4/c22-18(19-12-15-7-4-10-25-15)13-8-9-16(17(11-13)21(23)24)20-14-5-2-1-3-6-14/h1-11,20H,12H2,(H,19,22)
InChIKeyQDRQUVWSDDEOBE-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.86
Rot. Bonds6

About 4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide

4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide (PubChem CID 27649998) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
PubChem CID27649998
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
SMILESO=C(NCc1ccco1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O4/c22-18(19-12-15-7-4-10-25-15)13-8-9-16(17(11-13)21(23)24)20-14-5-2-1-3-6-14/h1-11,20H,12H2,(H,19,22)
InChIKeyQDRQUVWSDDEOBE-UHFFFAOYSA-N
XLogP3.86
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide
CID 18275518
4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 87043473
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-anilino-3-nitrobenzoic acid
CID 3824366
1-N-(furan-2-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109046573
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 36749772
4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56537602
4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447833
4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide
CID 56524164

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide (CID 27649998) is 4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide is O=C(NCc1ccco1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide?
The InChIKey is QDRQUVWSDDEOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-18(19-12-15-7-4-10-25-15)13-8-9-16(17(11-13)21(23)24)20-14-5-2-1-3-6-14/h1-11,20H,12H2,(H,19,22).
What are the key properties of 4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide?
4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide has a molecular weight of 337.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 27649998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).