1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide

C22H29N2O2+ — CID 7233673

IUPAC1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
SMILESCC(C)NC(=O)C1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C22H28N2O2/c1-17(2)23-22(25)19-11-13-24(14-12-19)16-18-7-6-10-21(15-18)26-20-8-4-3-5-9-20/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,23,25)/p+1
InChIKeyQIPDKRAIXLMYDU-UHFFFAOYSA-O
MW353.49 g/mol
LogP2.80
Rot. Bonds6

About 1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide

1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide (PubChem CID 7233673) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
PubChem CID7233673
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Name1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
SMILESCC(C)NC(=O)C1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C22H28N2O2/c1-17(2)23-22(25)19-11-13-24(14-12-19)16-18-7-6-10-21(15-18)26-20-8-4-3-5-9-20/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,23,25)/p+1
InChIKeyQIPDKRAIXLMYDU-UHFFFAOYSA-O
XLogP2.80
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324338
N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6963584
N-cyclopentyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6952865
(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 7445628
1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
CID 7439200
1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7324238
1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7316782
N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 7102293
1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 4741653
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
(2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 6983219
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691

Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide (CID 7233673) is 1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide is CC(C)NC(=O)C1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of 1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide?
The InChIKey is QIPDKRAIXLMYDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O2/c1-17(2)23-22(25)19-11-13-24(14-12-19)16-18-7-6-10-21(15-18)26-20-8-4-3-5-9-20/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,23,25)/p+1.
What are the key properties of 1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide?
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7233673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).