1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide

C26H30N3O2+ — CID 6966321

IUPAC1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide
SMILESO=C(NCc1ccccn1)C1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C26H29N3O2/c30-26(28-18-24-8-4-5-15-27-24)23-13-16-29(17-14-23)19-21-9-11-25(12-10-21)31-20-22-6-2-1-3-7-22/h1-12,15,23H,13-14,16-20H2,(H,28,30)/p+1
InChIKeyIZVOIGIQIKQQTQ-UHFFFAOYSA-O
MW416.55 g/mol
LogP2.77
Rot. Bonds8

About 1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide

1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide (PubChem CID 6966321) has the molecular formula C26H30N3O2+ and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide
PubChem CID6966321
Molecular FormulaC26H30N3O2+
Molecular Weight416.55 g/mol
Exact Mass416.23
IUPAC Name1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide
SMILESO=C(NCc1ccccn1)C1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C26H29N3O2/c30-26(28-18-24-8-4-5-15-27-24)23-13-16-29(17-14-23)19-21-9-11-25(12-10-21)31-20-22-6-2-1-3-7-22/h1-12,15,23H,13-14,16-20H2,(H,28,30)/p+1
InChIKeyIZVOIGIQIKQQTQ-UHFFFAOYSA-O
XLogP2.77
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279485
2-(4-phenylmethoxyanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 108999304
1-(3-phenylpropanoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 46411181
4-N-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144683
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6963042
N-(pyridin-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 56832240
4-N-benzyl-4-N-methyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148278
3-(4-phenylmethoxyanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 109023273
1-(4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 17294585
N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6963584
N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55902019
N-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119283165

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide (CID 6966321) is 1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide is O=C(NCc1ccccn1)C1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide?
The InChIKey is IZVOIGIQIKQQTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N3O2/c30-26(28-18-24-8-4-5-15-27-24)23-13-16-29(17-14-23)19-21-9-11-25(12-10-21)31-20-22-6-2-1-3-7-22/h1-12,15,23H,13-14,16-20H2,(H,28,30)/p+1.
What are the key properties of 1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide?
1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6966321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).