[5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C20H25ClN4O — CID 109224597

IUPAC[5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCCCCNc1cncc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C20H25ClN4O/c1-2-3-7-23-18-12-16(14-22-15-18)20(26)25-10-8-24(9-11-25)19-6-4-5-17(21)13-19/h4-6,12-15,23H,2-3,7-11H2,1H3
InChIKeyMRLXTNVABNHWHW-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.91
Rot. Bonds6

About [5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

[5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 109224597) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is [5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID109224597
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name[5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCCCCNc1cncc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C20H25ClN4O/c1-2-3-7-23-18-12-16(14-22-15-18)20(26)25-10-8-24(9-11-25)19-6-4-5-17(21)13-19/h4-6,12-15,23H,2-3,7-11H2,1H3
InChIKeyMRLXTNVABNHWHW-UHFFFAOYSA-N
XLogP3.91
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[5-(propylamino)-3-pyridinyl]methanone
CID 109223025
[4-(3-methylphenyl)piperazin-1-yl]-[5-(pentylamino)-3-pyridinyl]methanone
CID 109238400
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(propan-2-ylamino)-3-pyridinyl]methanone
CID 109223421
[5-(butylamino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109224538
[5-(3-methoxypropylamino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109228225
[4-(3-chlorophenyl)piperazin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 110854505
[5-(tert-butylamino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109237510
[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(3-methoxypropylamino)-3-pyridinyl]methanone
CID 109228260
5-(butylamino)-N-[2-(3-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 109224617
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[4-(3-chlorophenyl)piperazin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 35295381
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 96588883

Frequently Asked Questions

What is the IUPAC name of [5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 109224597) is [5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is CCCCNc1cncc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of [5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is MRLXTNVABNHWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-2-3-7-23-18-12-16(14-22-15-18)20(26)25-10-8-24(9-11-25)19-6-4-5-17(21)13-19/h4-6,12-15,23H,2-3,7-11H2,1H3.
What are the key properties of [5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 372.90 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(butylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109224597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).