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

C21H27BrN4O — CID 92663452

IUPACN-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide
SMILESCc1cccc(-n2c(C)c(Br)c(/C=N\NC(=O)CN3CCCCC3)c2C)c1
InChIInChI=1S/C21H27BrN4O/c1-15-8-7-9-18(12-15)26-16(2)19(21(22)17(26)3)13-23-24-20(27)14-25-10-5-4-6-11-25/h7-9,12-13H,4-6,10-11,14H2,1-3H3,(H,24,27)/b23-13-
InChIKeyBJELICKLULWQDU-QRVIBDJDSA-N
MW431.38 g/mol
LogP4.10
Rot. Bonds5

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

N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide (PubChem CID 92663452) has the molecular formula C21H27BrN4O and a molecular weight of 431.38 g/mol. Its IUPAC name is N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide
PubChem CID92663452
Molecular FormulaC21H27BrN4O
Molecular Weight431.38 g/mol
Exact Mass430.14
IUPAC NameN-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide
SMILESCc1cccc(-n2c(C)c(Br)c(/C=N\NC(=O)CN3CCCCC3)c2C)c1
InChIInChI=1S/C21H27BrN4O/c1-15-8-7-9-18(12-15)26-16(2)19(21(22)17(26)3)13-23-24-20(27)14-25-10-5-4-6-11-25/h7-9,12-13H,4-6,10-11,14H2,1-3H3,(H,24,27)/b23-13-
InChIKeyBJELICKLULWQDU-QRVIBDJDSA-N
XLogP4.10
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 54.10
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-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92663450
2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6894538
N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 92663547
N-[(4-methylphenyl)methylideneamino]-2-piperidin-1-ylacetamide
CID 682337
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92850907
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide
CID 92850913
2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide
CID 791925
N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 92663333
2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide
CID 6894512
2-(4-ethylpiperazin-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 5331709
N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
CID 92663448
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide (CID 92663452) is N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide is Cc1cccc(-n2c(C)c(Br)c(/C=N\NC(=O)CN3CCCCC3)c2C)c1.
What is the InChIKey of N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide?
The InChIKey is BJELICKLULWQDU-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H27BrN4O/c1-15-8-7-9-18(12-15)26-16(2)19(21(22)17(26)3)13-23-24-20(27)14-25-10-5-4-6-11-25/h7-9,12-13H,4-6,10-11,14H2,1-3H3,(H,24,27)/b23-13-.
What are the key properties of N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide?
N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide has a molecular weight of 431.38 g/mol, XLogP of 4.10, 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-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 92663452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).