N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide

C22H20N4O5 — CID 4196687

IUPACN-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide
SMILESCC(CCc1ccco1)=NNC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H20N4O5/c1-15(4-13-20-3-2-14-31-20)24-25-22(28)17-5-9-18(10-6-17)23-21(27)16-7-11-19(12-8-16)26(29)30/h2-3,5-12,14H,4,13H2,1H3,(H,23,27)(H,25,28)
InChIKeyVLKFBTLXYNNUML-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.18
Rot. Bonds8

About N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide

N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide (PubChem CID 4196687) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide
PubChem CID4196687
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC NameN-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide
SMILESCC(CCc1ccco1)=NNC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H20N4O5/c1-15(4-13-20-3-2-14-31-20)24-25-22(28)17-5-9-18(10-6-17)23-21(27)16-7-11-19(12-8-16)26(29)30/h2-3,5-12,14H,4,13H2,1H3,(H,23,27)(H,25,28)
InChIKeyVLKFBTLXYNNUML-UHFFFAOYSA-N
XLogP4.18
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 5331274
4-nitro-N-(pentan-2-ylideneamino)benzamide
CID 5106021
4-benzamido-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3289474
2-cyano-N-[(E)-4-(furan-2-yl)butan-2-ylideneamino]acetamide
CID 6287184
N-[2-(furan-2-yl)ethyl]-N'-(4-nitrophenyl)oxamide
CID 7584723
3-methyl-N-[4-[[1-(4-nitrophenyl)ethylideneamino]carbamoyl]phenyl]benzamide
CID 3328905
N-[1-(4-nitrophenyl)ethylideneamino]furan-2-carboxamide
CID 760185
2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 43025507
4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide
CID 171487053
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605
N-[3-[(4-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 1333464
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758

Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide?
The IUPAC name of N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide (CID 4196687) is N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide.
What is the SMILES notation for N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide?
The canonical SMILES for N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide is CC(CCc1ccco1)=NNC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide?
The InChIKey is VLKFBTLXYNNUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-15(4-13-20-3-2-14-31-20)24-25-22(28)17-5-9-18(10-6-17)23-21(27)16-7-11-19(12-8-16)26(29)30/h2-3,5-12,14H,4,13H2,1H3,(H,23,27)(H,25,28).
What are the key properties of N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide?
N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide has a molecular weight of 420.43 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 4196687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).