(1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone

C16H23N3O — CID 134515429

IUPAC(1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone
SMILESC=C/C=C(\C)N1CCN(C(=O)c2cc(C)cn2C)CC1
InChIInChI=1S/C16H23N3O/c1-5-6-14(3)18-7-9-19(10-8-18)16(20)15-11-13(2)12-17(15)4/h5-6,11-12H,1,7-10H2,2-4H3/b14-6+
InChIKeyDXAXDJYLHBGPRP-MKMNVTDBSA-N
MW273.38 g/mol
LogP2.18
Rot. Bonds3

About (1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone

(1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone (PubChem CID 134515429) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is (1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone
PubChem CID134515429
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name(1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone
SMILESC=C/C=C(\C)N1CCN(C(=O)c2cc(C)cn2C)CC1
InChIInChI=1S/C16H23N3O/c1-5-6-14(3)18-7-9-19(10-8-18)16(20)15-11-13(2)12-17(15)4/h5-6,11-12H,1,7-10H2,2-4H3/b14-6+
InChIKeyDXAXDJYLHBGPRP-MKMNVTDBSA-N
XLogP2.18
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone
CID 142349483
1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 43411268
(4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 168680016
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone
CID 134515496
(4-chloro-1-methylpyrrol-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 167803703
(4-chloro-1-methylpyrrol-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563732
(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 43410970
3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43522122
(4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43643113
(4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 168680018
methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate
CID 54916661
2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980614

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone (CID 134515429) is (1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone is C=C/C=C(\C)N1CCN(C(=O)c2cc(C)cn2C)CC1.
What is the InChIKey of (1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone?
The InChIKey is DXAXDJYLHBGPRP-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H23N3O/c1-5-6-14(3)18-7-9-19(10-8-18)16(20)15-11-13(2)12-17(15)4/h5-6,11-12H,1,7-10H2,2-4H3/b14-6+.
What are the key properties of (1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone?
(1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone has a molecular weight of 273.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 134515429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).