N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide

C29H28N4O4 — CID 92658995

IUPACN-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1
InChIInChI=1S/C29H28N4O4/c1-4-17-37-28-15-9-24(10-16-28)29(34)31-30-19-25-18-20(2)32(21(25)3)26-11-5-22(6-12-26)23-7-13-27(14-8-23)33(35)36/h5-16,18-19H,4,17H2,1-3H3,(H,31,34)/b30-19-
InChIKeyHQKDKXQGEUTLGL-FSGOGVSDSA-N
MW496.57 g/mol
LogP6.22
Rot. Bonds9

About N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide

N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide (PubChem CID 92658995) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
PubChem CID92658995
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC NameN-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1
InChIInChI=1S/C29H28N4O4/c1-4-17-37-28-15-9-24(10-16-28)29(34)31-30-19-25-18-20(2)32(21(25)3)26-11-5-22(6-12-26)23-7-13-27(14-8-23)33(35)36/h5-16,18-19H,4,17H2,1-3H3,(H,31,34)/b30-19-
InChIKeyHQKDKXQGEUTLGL-FSGOGVSDSA-N
XLogP6.22
TPSA98.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169634
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658994
3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126061694
N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide
CID 133169663
N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169906
2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169640
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92659017
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169643

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide (CID 92658995) is N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide?
The InChIKey is HQKDKXQGEUTLGL-FSGOGVSDSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-4-17-37-28-15-9-24(10-16-28)29(34)31-30-19-25-18-20(2)32(21(25)3)26-11-5-22(6-12-26)23-7-13-27(14-8-23)33(35)36/h5-16,18-19H,4,17H2,1-3H3,(H,31,34)/b30-19-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide?
N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide has a molecular weight of 496.57 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 92658995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).