3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide

C24H31Cl2N3O2 — CID 18613636

IUPAC3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide
SMILESCN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C24H31Cl2N3O2/c1-28(2)12-3-15-31-21-7-4-18(5-8-21)17-29-13-10-20(11-14-29)27-24(30)19-6-9-22(25)23(26)16-19/h4-9,16,20H,3,10-15,17H2,1-2H3,(H,27,30)
InChIKeyAXLDTHFWOBTJAN-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.72
Rot. Bonds9

About 3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide

3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide (PubChem CID 18613636) has the molecular formula C24H31Cl2N3O2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide
PubChem CID18613636
Molecular FormulaC24H31Cl2N3O2
Molecular Weight464.44 g/mol
Exact Mass463.18
IUPAC Name3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide
SMILESCN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C24H31Cl2N3O2/c1-28(2)12-3-15-31-21-7-4-18(5-8-21)17-29-13-10-20(11-14-29)27-24(30)19-6-9-22(25)23(26)16-19/h4-9,16,20H,3,10-15,17H2,1-2H3,(H,27,30)
InChIKeyAXLDTHFWOBTJAN-UHFFFAOYSA-N
XLogP4.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide (CID 18613636) is 3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide is CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide?
The InChIKey is AXLDTHFWOBTJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O2/c1-28(2)12-3-15-31-21-7-4-18(5-8-21)17-29-13-10-20(11-14-29)27-24(30)19-6-9-22(25)23(26)16-19/h4-9,16,20H,3,10-15,17H2,1-2H3,(H,27,30).
What are the key properties of 3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide?
3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide has a molecular weight of 464.44 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 18613636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).