N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

C24H33N2O2+ — CID 7279485

IUPACN-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCCCCNC(=O)C1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H32N2O2/c1-2-3-15-25-24(27)22-13-16-26(17-14-22)18-20-9-11-23(12-10-20)28-19-21-7-5-4-6-8-21/h4-12,22H,2-3,13-19H2,1H3,(H,25,27)/p+1
InChIKeyWFWSSBLAKXMSHT-UHFFFAOYSA-O
MW381.54 g/mol
LogP2.98
Rot. Bonds9

About N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7279485) has the molecular formula C24H33N2O2+ and a molecular weight of 381.54 g/mol. Its IUPAC name is N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID7279485
Molecular FormulaC24H33N2O2+
Molecular Weight381.54 g/mol
Exact Mass381.25
IUPAC NameN-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCCCCNC(=O)C1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H32N2O2/c1-2-3-15-25-24(27)22-13-16-26(17-14-22)18-20-9-11-23(12-10-20)28-19-21-7-5-4-6-8-21/h4-12,22H,2-3,13-19H2,1H3,(H,25,27)/p+1
InChIKeyWFWSSBLAKXMSHT-UHFFFAOYSA-O
XLogP2.98
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide
CID 6966321
4-N-(4-phenylmethoxyphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144415
N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 51361887
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6963042
1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943042
N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6963584
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7303839
N-butyl-3-(4-phenylmethoxyanilino)propanamide
CID 109012323
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324125
N-(1-ethylpiperidin-1-ium-4-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 9091140
1-benzyl-N-pentylpiperidine-4-carboxamide
CID 45011479
1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
CID 7317441

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (CID 7279485) is N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is CCCCNC(=O)C1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is WFWSSBLAKXMSHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N2O2/c1-2-3-15-25-24(27)22-13-16-26(17-14-22)18-20-9-11-23(12-10-20)28-19-21-7-5-4-6-8-21/h4-12,22H,2-3,13-19H2,1H3,(H,25,27)/p+1.
What are the key properties of N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 381.54 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7279485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).