N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide

C22H22N4O3 — CID 3981786

IUPACN-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCc1cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1Cc1ccccc1
InChIInChI=1S/C22H22N4O3/c1-16-12-20(17(2)25(16)15-18-8-4-3-5-9-18)14-23-24-22(27)13-19-10-6-7-11-21(19)26(28)29/h3-12,14H,13,15H2,1-2H3,(H,24,27)
InChIKeyYELIRPGIIIBEHE-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.75
Rot. Bonds7

About N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 3981786) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID3981786
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCc1cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1Cc1ccccc1
InChIInChI=1S/C22H22N4O3/c1-16-12-20(17(2)25(16)15-18-8-4-3-5-9-18)14-23-24-22(27)13-19-10-6-7-11-21(19)26(28)29/h3-12,14H,13,15H2,1-2H3,(H,24,27)
InChIKeyYELIRPGIIIBEHE-UHFFFAOYSA-N
XLogP3.75
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3567003
N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 6041044
N-[(2-chlorophenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4291716
N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 5224706
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
N-[(4-methylphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3663531
N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4519460
N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 94845582
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4642031
2-(2-nitrophenyl)-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 3954599

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide (CID 3981786) is N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide is Cc1cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1Cc1ccccc1.
What is the InChIKey of N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is YELIRPGIIIBEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-16-12-20(17(2)25(16)15-18-8-4-3-5-9-18)14-23-24-22(27)13-19-10-6-7-11-21(19)26(28)29/h3-12,14H,13,15H2,1-2H3,(H,24,27).
What are the key properties of N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 390.44 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3981786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).