N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

C28H33N2O2+ — CID 7324338

IUPACN-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C28H32N2O2/c1-2-30(22-23-10-5-3-6-11-23)28(31)25-16-18-29(19-17-25)21-24-12-9-15-27(20-24)32-26-13-7-4-8-14-26/h3-15,20,25H,2,16-19,21-22H2,1H3/p+1
InChIKeyIZEBWUONDPBWSO-UHFFFAOYSA-O
MW429.58 g/mol
LogP4.32
Rot. Bonds8

About N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7324338) has the molecular formula C28H33N2O2+ and a molecular weight of 429.58 g/mol. Its IUPAC name is N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID7324338
Molecular FormulaC28H33N2O2+
Molecular Weight429.58 g/mol
Exact Mass429.25
IUPAC NameN-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C28H32N2O2/c1-2-30(22-23-10-5-3-6-11-23)28(31)25-16-18-29(19-17-25)21-24-12-9-15-27(20-24)32-26-13-7-4-8-14-26/h3-15,20,25H,2,16-19,21-22H2,1H3/p+1
InChIKeyIZEBWUONDPBWSO-UHFFFAOYSA-O
XLogP4.32
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279394
N-benzyl-1-[(2-chlorophenyl)methyl]-N-ethylpiperidin-1-ium-4-carboxamide
CID 7334890
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
CID 7439200
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 44828320
1-N-benzyl-1-N-ethyl-4-N,4-N-dipropylcyclohexane-1,4-dicarboxamide
CID 109148640
2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium
CID 7317511
N-benzyl-N-ethyl-1-(3-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 71737574
N-benzyl-N-ethyl-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 113004395
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
1-acetyl-N-benzyl-N-ethylpiperidine-4-carboxamide
CID 110686023

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (CID 7324338) is N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is CCN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is IZEBWUONDPBWSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32N2O2/c1-2-30(22-23-10-5-3-6-11-23)28(31)25-16-18-29(19-17-25)21-24-12-9-15-27(20-24)32-26-13-7-4-8-14-26/h3-15,20,25H,2,16-19,21-22H2,1H3/p+1.
What are the key properties of N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 429.58 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7324338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).