4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide

C16H18ClN3O — CID 50856754

IUPAC4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cn1C(C)C
InChIInChI=1S/C16H18ClN3O/c1-11(2)20-10-13(8-12(20)3)9-18-19-16(21)14-4-6-15(17)7-5-14/h4-11H,1-3H3,(H,19,21)/b18-9-
InChIKeyCCHWFEXAHJQNLE-NVMNQCDNSA-N
MW303.79 g/mol
LogP3.79
Rot. Bonds4

About 4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide

4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide (PubChem CID 50856754) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
PubChem CID50856754
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cn1C(C)C
InChIInChI=1S/C16H18ClN3O/c1-11(2)20-10-13(8-12(20)3)9-18-19-16(21)14-4-6-15(17)7-5-14/h4-11H,1-3H3,(H,19,21)/b18-9-
InChIKeyCCHWFEXAHJQNLE-NVMNQCDNSA-N
XLogP3.79
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 137021928
N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50857033
4-chloro-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5416541
N-[(4-acetamidophenyl)methylideneamino]-4-chlorobenzamide
CID 2691882
4-chloro-N-[(3,5-dichloro-4-methoxyphenyl)methylideneamino]benzamide
CID 4512927
4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 126197864
4-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 5340804
4-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 136767804
4-chloro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 899702
N-(2,4-dichlorophenyl)-1-(5-methyl-1-propan-2-ylpyrrol-3-yl)methanimine
CID 50856997
4-chloro-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]benzamide
CID 135688213
4-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6870625

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide (CID 50856754) is 4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cn1C(C)C.
What is the InChIKey of 4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
The InChIKey is CCHWFEXAHJQNLE-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11(2)20-10-13(8-12(20)3)9-18-19-16(21)14-4-6-15(17)7-5-14/h4-11H,1-3H3,(H,19,21)/b18-9-.
What are the key properties of 4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide?
4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide has a molecular weight of 303.79 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 50856754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).