(3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone

C21H25Cl2N3O — CID 10549301

IUPAC(3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCCCc2ccccn2)CC1
InChIInChI=1S/C21H25Cl2N3O/c22-19-7-6-17(14-20(19)23)21(27)26-12-8-16(9-13-26)15-24-10-3-5-18-4-1-2-11-25-18/h1-2,4,6-7,11,14,16,24H,3,5,8-10,12-13,15H2
InChIKeyNYQISQXAPHJJAD-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.46
Rot. Bonds7

About (3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone (PubChem CID 10549301) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone
PubChem CID10549301
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name(3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCCCc2ccccn2)CC1
InChIInChI=1S/C21H25Cl2N3O/c22-19-7-6-17(14-20(19)23)21(27)26-12-8-16(9-13-26)15-24-10-3-5-18-4-1-2-11-25-18/h1-2,4,6-7,11,14,16,24H,3,5,8-10,12-13,15H2
InChIKeyNYQISQXAPHJJAD-UHFFFAOYSA-N
XLogP4.46
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone (CID 10549301) is (3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCCCc2ccccn2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone?
The InChIKey is NYQISQXAPHJJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c22-19-7-6-17(14-20(19)23)21(27)26-12-8-16(9-13-26)15-24-10-3-5-18-4-1-2-11-25-18/h1-2,4,6-7,11,14,16,24H,3,5,8-10,12-13,15H2.
What are the key properties of (3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 406.36 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[(3-pyridin-2-ylpropylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10549301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).