2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide

C22H22N4O3 — CID 7929423

IUPAC2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide
SMILESC/C(=N/NC(=O)c1cc(C)n(-c2ccccc2)c1C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H22N4O3/c1-14-10-11-18(13-21(14)26(28)29)16(3)23-24-22(27)20-12-15(2)25(17(20)4)19-8-6-5-7-9-19/h5-13H,1-4H3,(H,24,27)/b23-16-
InChIKeyPLMFAVNMVTWHLR-KQWNVCNZSA-N
MW390.44 g/mol
LogP4.46
Rot. Bonds5

About 2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide

2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide (PubChem CID 7929423) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide
PubChem CID7929423
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide
SMILESC/C(=N/NC(=O)c1cc(C)n(-c2ccccc2)c1C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H22N4O3/c1-14-10-11-18(13-21(14)26(28)29)16(3)23-24-22(27)20-12-15(2)25(17(20)4)19-8-6-5-7-9-19/h5-13H,1-4H3,(H,24,27)/b23-16-
InChIKeyPLMFAVNMVTWHLR-KQWNVCNZSA-N
XLogP4.46
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
CID 6145272
N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]acetamide
CID 6272511
N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 4277807
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6265756
2-chloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]benzamide
CID 7937156
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6138668
N'-[4-(cyclopropylamino)-3-nitrobenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 26821084
N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 840460
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 6381576
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 6057669
2,5-dimethyl-N-[(Z)-5-methylhexan-2-ylideneamino]-1-phenylpyrrole-3-carboxamide
CID 7929331
3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
CID 6055861

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide (CID 7929423) is 2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide is C/C(=N/NC(=O)c1cc(C)n(-c2ccccc2)c1C)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide?
The InChIKey is PLMFAVNMVTWHLR-KQWNVCNZSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-10-11-18(13-21(14)26(28)29)16(3)23-24-22(27)20-12-15(2)25(17(20)4)19-8-6-5-7-9-19/h5-13H,1-4H3,(H,24,27)/b23-16-.
What are the key properties of 2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide?
2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 7929423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).