(4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone

C21H29ClN2O — CID 22279442

IUPAC(4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone
SMILESCCCN(C)CCCC#CC1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H29ClN2O/c1-3-14-23(2)15-6-4-5-7-18-12-16-24(17-13-18)21(25)19-8-10-20(22)11-9-19/h8-11,18H,3-4,6,12-17H2,1-2H3
InChIKeyGEHFZKLFVCRNKH-UHFFFAOYSA-N
MW360.93 g/mol
LogP4.32
Rot. Bonds6

About (4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone

(4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone (PubChem CID 22279442) has the molecular formula C21H29ClN2O and a molecular weight of 360.93 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone
PubChem CID22279442
Molecular FormulaC21H29ClN2O
Molecular Weight360.93 g/mol
Exact Mass360.20
IUPAC Name(4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone
SMILESCCCN(C)CCCC#CC1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H29ClN2O/c1-3-14-23(2)15-6-4-5-7-18-12-16-24(17-13-18)21(25)19-8-10-20(22)11-9-19/h8-11,18H,3-4,6,12-17H2,1-2H3
InChIKeyGEHFZKLFVCRNKH-UHFFFAOYSA-N
XLogP4.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone (CID 22279442) is (4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone is CCCN(C)CCCC#CC1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone?
The InChIKey is GEHFZKLFVCRNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O/c1-3-14-23(2)15-6-4-5-7-18-12-16-24(17-13-18)21(25)19-8-10-20(22)11-9-19/h8-11,18H,3-4,6,12-17H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone has a molecular weight of 360.93 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[5-[methyl(propyl)amino]pent-1-ynyl]piperidin-1-yl]methanone is sourced from PubChem (CID 22279442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).