(3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide

C26H37N2O3+ — CID 6968850

IUPAC(3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCC[NH+](CCCc3ccccc3)C2)cc1OCC(C)C
InChIInChI=1S/C26H36N2O3/c1-20(2)19-31-25-17-23(13-14-24(25)30-3)27-26(29)22-12-8-16-28(18-22)15-7-11-21-9-5-4-6-10-21/h4-6,9-10,13-14,17,20,22H,7-8,11-12,15-16,18-19H2,1-3H3,(H,27,29)/p+1/t22-/m0/s1
InChIKeyJSXHJZHAZDOQRY-QFIPXVFZSA-O
MW425.59 g/mol
LogP3.60
Rot. Bonds10

About (3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide

(3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide (PubChem CID 6968850) has the molecular formula C26H37N2O3+ and a molecular weight of 425.59 g/mol. Its IUPAC name is (3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide
PubChem CID6968850
Molecular FormulaC26H37N2O3+
Molecular Weight425.59 g/mol
Exact Mass425.28
IUPAC Name(3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCC[NH+](CCCc3ccccc3)C2)cc1OCC(C)C
InChIInChI=1S/C26H36N2O3/c1-20(2)19-31-25-17-23(13-14-24(25)30-3)27-26(29)22-12-8-16-28(18-22)15-7-11-21-9-5-4-6-10-21/h4-6,9-10,13-14,17,20,22H,7-8,11-12,15-16,18-19H2,1-3H3,(H,27,29)/p+1/t22-/m0/s1
InChIKeyJSXHJZHAZDOQRY-QFIPXVFZSA-O
XLogP3.60
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide
CID 17387395
(2S)-1-amino-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 767221
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 110194147
(2S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 1119532
N-(3-cyclopentyloxy-4-methoxyphenyl)-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 110194127
N-(3-benzyl-4-methoxyphenyl)cyclopentanecarboxamide
CID 27038654
(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305747
N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide
CID 110173562
N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate
CID 110194273
(2R)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(Z)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]piperidine-2-carboxamide
CID 40586803
N-(3,4-dimethoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 46797618
[1-(pyridin-2-ylmethylideneamino)piperidin-2-yl] N-[4-methoxy-3-(2-methylpropoxy)phenyl]carbamate
CID 91495196

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide (CID 6968850) is (3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide is COc1ccc(NC(=O)[C@H]2CCC[NH+](CCCc3ccccc3)C2)cc1OCC(C)C.
What is the InChIKey of (3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide?
The InChIKey is JSXHJZHAZDOQRY-QFIPXVFZSA-O. The full InChI is InChI=1S/C26H36N2O3/c1-20(2)19-31-25-17-23(13-14-24(25)30-3)27-26(29)22-12-8-16-28(18-22)15-7-11-21-9-5-4-6-10-21/h4-6,9-10,13-14,17,20,22H,7-8,11-12,15-16,18-19H2,1-3H3,(H,27,29)/p+1/t22-/m0/s1.
What are the key properties of (3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide?
(3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide has a molecular weight of 425.59 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(3-phenylpropyl)piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 6968850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).