(4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone

C22H30N4O — CID 109159554

IUPAC(4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone
SMILESCCCCCNc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cn1
InChIInChI=1S/C22H30N4O/c1-2-3-7-12-23-21-11-10-20(17-24-21)22(27)26-15-13-25(14-16-26)18-19-8-5-4-6-9-19/h4-6,8-11,17H,2-3,7,12-16,18H2,1H3,(H,23,24)
InChIKeyVHPOGVLVNLWXHA-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.64
Rot. Bonds8

About (4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone

(4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone (PubChem CID 109159554) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone
PubChem CID109159554
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone
SMILESCCCCCNc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cn1
InChIInChI=1S/C22H30N4O/c1-2-3-7-12-23-21-11-10-20(17-24-21)22(27)26-15-13-25(14-16-26)18-19-8-5-4-6-9-19/h4-6,8-11,17H,2-3,7,12-16,18H2,1H3,(H,23,24)
InChIKeyVHPOGVLVNLWXHA-UHFFFAOYSA-N
XLogP3.64
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.64
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-benzylpiperazin-1-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109159553
(4-ethylpiperazin-1-yl)-[6-(propylamino)-3-pyridinyl]methanone
CID 62172305
ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160302
6-(nonylamino)pyridine-3-carboxylic acid
CID 20503604
5-(4-benzylpiperazine-1-carbonyl)-N-butylpyridine-3-carboxamide
CID 109101958
[6-(propylamino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 60722911
5-(4-benzylpiperazine-1-carbonyl)-N-(1-benzylpiperidin-4-yl)pyridine-2-carboxamide
CID 56650667
azepan-1-yl-[6-(propylamino)-3-pyridinyl]methanone
CID 62172577
6-(pentylamino)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109158304
(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 30773012
(4-cyclopropylpiperazin-1-yl)-[6-(propylamino)-3-pyridinyl]methanone
CID 62177305
N-benzyl-6-(pentylamino)-N-propan-2-ylpyridine-3-carboxamide
CID 109161120

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone (CID 109159554) is (4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone is CCCCCNc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cn1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone?
The InChIKey is VHPOGVLVNLWXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-2-3-7-12-23-21-11-10-20(17-24-21)22(27)26-15-13-25(14-16-26)18-19-8-5-4-6-9-19/h4-6,8-11,17H,2-3,7,12-16,18H2,1H3,(H,23,24).
What are the key properties of (4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone?
(4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone has a molecular weight of 366.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 109159554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).