4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide

C20H17N5O4 — CID 3894986

IUPAC4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2cccn2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H17N5O4/c1-14(26)22-16-9-7-15(8-10-16)20(27)23-21-13-19-6-3-11-24(19)17-4-2-5-18(12-17)25(28)29/h2-13H,1H3,(H,22,26)(H,23,27)
InChIKeyGYNCMHNGEQLXIY-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.11
Rot. Bonds6

About 4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide

4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide (PubChem CID 3894986) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
PubChem CID3894986
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2cccn2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H17N5O4/c1-14(26)22-16-9-7-15(8-10-16)20(27)23-21-13-19-6-3-11-24(19)17-4-2-5-18(12-17)25(28)29/h2-13H,1H3,(H,22,26)(H,23,27)
InChIKeyGYNCMHNGEQLXIY-UHFFFAOYSA-N
XLogP3.11
TPSA118.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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

3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 6111109
3-methoxy-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]naphthalene-2-carboxamide
CID 5133184
2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
CID 4045024
3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
4-acetamido-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136662978
4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 7340677
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 171135939
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide
CID 126025346
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3630343
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide?
The IUPAC name of 4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide (CID 3894986) is 4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide?
The canonical SMILES for 4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide is CC(=O)Nc1ccc(C(=O)NN=Cc2cccn2-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide?
The InChIKey is GYNCMHNGEQLXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-14(26)22-16-9-7-15(8-10-16)20(27)23-21-13-19-6-3-11-24(19)17-4-2-5-18(12-17)25(28)29/h2-13H,1H3,(H,22,26)(H,23,27).
What are the key properties of 4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide?
4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide has a molecular weight of 391.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 3894986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).