(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine

C20H26N2O2 — CID 24798721

IUPAC(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine
SMILESCOc1ccc(N2CC[C@H](N)[C@H](c3cccc(C)c3)C2)cc1OC
InChIInChI=1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1
InChIKeyDQJXBZGPJVSWFI-ROUUACIJSA-N
MW326.44 g/mol
LogP3.33
Rot. Bonds4

About (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine

(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine (PubChem CID 24798721) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine.

Molecular Properties

Compound Name(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine
PubChem CID24798721
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine
SMILESCOc1ccc(N2CC[C@H](N)[C@H](c3cccc(C)c3)C2)cc1OC
InChIInChI=1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1
InChIKeyDQJXBZGPJVSWFI-ROUUACIJSA-N
XLogP3.33
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2332755
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
CID 2212069
2-[[2-(2-butan-2-ylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 4963837
1-[3-(3-Benzyl-piperidin-1-yl)-propyl]-3-(3-methoxy-phenyl)-urea
CID 9951882
1-[3-(4-Benzyl-piperidin-1-yl)-propyl]-3-(3-methoxy-phenyl)-urea
CID 9951883
1-[2-(1-Cyclohexylmethyl-piperidin-4-yl)-ethyl]-3-(3,4-dimethoxy-phenyl)-thiourea
CID 10454784
1-(3,4-Dimethoxyphenyl)-3-m-tolylpiperidin-4-amine
CID 11617492
1-(3-Methoxy-phenyl)-3-[3-(3-phenethyl-piperidin-1-yl)-propyl]-urea
CID 22393375
(S)-1-(4-methoxy-3-((4-methylpentyl)oxy)phenyl)-3-(1-phenylethyl)urea
CID 57384050
1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
CID 71459464
N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 970036
N-benzhydryl-3,4,5-trimethoxyaniline
CID 2531134

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine?
The IUPAC name of (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine (CID 24798721) is (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine.
What is the SMILES notation for (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine?
The canonical SMILES for (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine is COc1ccc(N2CC[C@H](N)[C@H](c3cccc(C)c3)C2)cc1OC.
What is the InChIKey of (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine?
The InChIKey is DQJXBZGPJVSWFI-ROUUACIJSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine?
(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine has a molecular weight of 326.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine is sourced from PubChem (CID 24798721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).