N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide

C31H27N3O — CID 126395032

IUPACN-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide
SMILESCc1cc(/C=N\NC(=O)C(c2ccccc2)c2ccccc2)c(C)n1-c1cccc2ccccc12
InChIInChI=1S/C31H27N3O/c1-22-20-27(23(2)34(22)29-19-11-17-24-12-9-10-18-28(24)29)21-32-33-31(35)30(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-21,30H,1-2H3,(H,33,35)/b32-21-
InChIKeyDEEKYVSOGZRUAC-QXPFVDMISA-N
MW457.58 g/mol
LogP6.53
Rot. Bonds6

About N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide

N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide (PubChem CID 126395032) has the molecular formula C31H27N3O and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide
PubChem CID126395032
Molecular FormulaC31H27N3O
Molecular Weight457.58 g/mol
Exact Mass457.22
IUPAC NameN-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide
SMILESCc1cc(/C=N\NC(=O)C(c2ccccc2)c2ccccc2)c(C)n1-c1cccc2ccccc12
InChIInChI=1S/C31H27N3O/c1-22-20-27(23(2)34(22)29-19-11-17-24-12-9-10-18-28(24)29)21-32-33-31(35)30(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-21,30H,1-2H3,(H,33,35)/b32-21-
InChIKeyDEEKYVSOGZRUAC-QXPFVDMISA-N
XLogP6.53
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
CID 29147022
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396091
N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245849
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 94845496
(2R)-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 92850830
N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126009890
(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 5443236
2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoic acid
CID 3587586
N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-naphthalen-1-yloxamide
CID 94837169
(1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412144
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564
(2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 5443238

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide?
The IUPAC name of N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide (CID 126395032) is N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide?
The canonical SMILES for N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide is Cc1cc(/C=N\NC(=O)C(c2ccccc2)c2ccccc2)c(C)n1-c1cccc2ccccc12.
What is the InChIKey of N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide?
The InChIKey is DEEKYVSOGZRUAC-QXPFVDMISA-N. The full InChI is InChI=1S/C31H27N3O/c1-22-20-27(23(2)34(22)29-19-11-17-24-12-9-10-18-28(24)29)21-32-33-31(35)30(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-21,30H,1-2H3,(H,33,35)/b32-21-.
What are the key properties of N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide?
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide has a molecular weight of 457.58 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2,2-diphenylacetamide is sourced from PubChem (CID 126395032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).