N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide

C20H25BrN4O — CID 92663450

IUPACN-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
SMILESCc1c(Br)c(/C=N\NC(=O)CN2CCCCC2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H25BrN4O/c1-15-18(13-22-23-19(26)14-24-11-7-4-8-12-24)20(21)16(2)25(15)17-9-5-3-6-10-17/h3,5-6,9-10,13H,4,7-8,11-12,14H2,1-2H3,(H,23,26)/b22-13-
InChIKeyWATXDYFVCCJQIW-XKZIYDEJSA-N
MW417.35 g/mol
LogP3.79
Rot. Bonds5

About N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide

N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide (PubChem CID 92663450) has the molecular formula C20H25BrN4O and a molecular weight of 417.35 g/mol. Its IUPAC name is N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
PubChem CID92663450
Molecular FormulaC20H25BrN4O
Molecular Weight417.35 g/mol
Exact Mass416.12
IUPAC NameN-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
SMILESCc1c(Br)c(/C=N\NC(=O)CN2CCCCC2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H25BrN4O/c1-15-18(13-22-23-19(26)14-24-11-7-4-8-12-24)20(21)16(2)25(15)17-9-5-3-6-10-17/h3,5-6,9-10,13H,4,7-8,11-12,14H2,1-2H3,(H,23,26)/b22-13-
InChIKeyWATXDYFVCCJQIW-XKZIYDEJSA-N
XLogP3.79
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide
CID 92663452
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92850907
N-[(4-methylphenyl)methylideneamino]-2-piperidin-1-ylacetamide
CID 682337
2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide
CID 6894512
2-[(Z)-[(2-piperidin-1-ylacetyl)hydrazinylidene]methyl]benzoic acid
CID 5426518
2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide
CID 791925
2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6894538
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2-(azocan-1-yl)acetamide
CID 5407176
2-(azepan-1-yl)-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 786204
2-(azepan-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 786188
2-(azocan-1-yl)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 786240
N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 92663333

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide (CID 92663450) is N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide is Cc1c(Br)c(/C=N\NC(=O)CN2CCCCC2)c(C)n1-c1ccccc1.
What is the InChIKey of N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide?
The InChIKey is WATXDYFVCCJQIW-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H25BrN4O/c1-15-18(13-22-23-19(26)14-24-11-7-4-8-12-24)20(21)16(2)25(15)17-9-5-3-6-10-17/h3,5-6,9-10,13H,4,7-8,11-12,14H2,1-2H3,(H,23,26)/b22-13-.
What are the key properties of N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide?
N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide has a molecular weight of 417.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 92663450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).