N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride

C26H33Cl2N3O3 — CID 22557951

IUPACN-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
SMILESCOc1cc(-c2cncc(CN(c3ccccc3)C3CCNCC3)c2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C26H31N3O3.2ClH/c1-30-24-14-20(15-25(31-2)26(24)32-3)21-13-19(16-28-17-21)18-29(22-7-5-4-6-8-22)23-9-11-27-12-10-23;;/h4-8,13-17,23,27H,9-12,18H2,1-3H3;2*1H
InChIKeyDLPFZUKKBMXGIK-UHFFFAOYSA-N
MW506.47 g/mol
LogP5.38
Rot. Bonds8

About N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride

N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride (PubChem CID 22557951) has the molecular formula C26H33Cl2N3O3 and a molecular weight of 506.47 g/mol. Its IUPAC name is N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
PubChem CID22557951
Molecular FormulaC26H33Cl2N3O3
Molecular Weight506.47 g/mol
Exact Mass505.19
IUPAC NameN-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
SMILESCOc1cc(-c2cncc(CN(c3ccccc3)C3CCNCC3)c2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C26H31N3O3.2ClH/c1-30-24-14-20(15-25(31-2)26(24)32-3)21-13-19(16-28-17-21)18-29(22-7-5-4-6-8-22)23-9-11-27-12-10-23;;/h4-8,13-17,23,27H,9-12,18H2,1-3H3;2*1H
InChIKeyDLPFZUKKBMXGIK-UHFFFAOYSA-N
XLogP5.38
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride (CID 22557951) is N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride is COc1cc(-c2cncc(CN(c3ccccc3)C3CCNCC3)c2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride?
The InChIKey is DLPFZUKKBMXGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3.2ClH/c1-30-24-14-20(15-25(31-2)26(24)32-3)21-13-19(16-28-17-21)18-29(22-7-5-4-6-8-22)23-9-11-27-12-10-23;;/h4-8,13-17,23,27H,9-12,18H2,1-3H3;2*1H.
What are the key properties of N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride?
N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride has a molecular weight of 506.47 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 22557951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).