2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium

C26H39N3O+2 — CID 7317511

IUPAC2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium
SMILESCCc1ccc(C[NH+]2CCC(C(=O)N(CC[NH+](C)C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H37N3O/c1-4-22-10-12-24(13-11-22)20-28-16-14-25(15-17-28)26(30)29(19-18-27(2)3)21-23-8-6-5-7-9-23/h5-13,25H,4,14-21H2,1-3H3/p+2
InChIKeyMGQRYDIBBXATSN-UHFFFAOYSA-P
MW409.62 g/mol
LogP1.22
Rot. Bonds9

About 2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium

2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium (PubChem CID 7317511) has the molecular formula C26H39N3O+2 and a molecular weight of 409.62 g/mol. Its IUPAC name is 2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium
PubChem CID7317511
Molecular FormulaC26H39N3O+2
Molecular Weight409.62 g/mol
Exact Mass409.31
IUPAC Name2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium
SMILESCCc1ccc(C[NH+]2CCC(C(=O)N(CC[NH+](C)C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H37N3O/c1-4-22-10-12-24(13-11-22)20-28-16-14-25(15-17-28)26(30)29(19-18-27(2)3)21-23-8-6-5-7-9-23/h5-13,25H,4,14-21H2,1-3H3/p+2
InChIKeyMGQRYDIBBXATSN-UHFFFAOYSA-P
XLogP1.22
TPSA29.19 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium with MolForge

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Related Compounds

N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidin-1-ium-4-carboxamide
CID 7299697
N-benzyl-1-[(2-chlorophenyl)methyl]-N-ethylpiperidin-1-ium-4-carboxamide
CID 7334890
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279394
N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324338
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
N-benzyl-1-(cyclohexylmethyl)-N-(2-hydroxyethyl)piperidin-1-ium-4-carboxamide
CID 6964229
N-benzyl-N-[2-(dimethylamino)ethyl]cyclobutanecarboxamide
CID 78811308
1-N-benzyl-1-N-ethyl-4-N,4-N-dipropylcyclohexane-1,4-dicarboxamide
CID 109148640
N-(1-benzylpiperidin-1-ium-4-yl)-N-[(4-ethoxyphenyl)methyl]cyclohexanecarboxamide
CID 6961826
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
N-benzyl-1-[(2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-4-carboxamide
CID 6944696

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium (CID 7317511) is 2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium is CCc1ccc(C[NH+]2CCC(C(=O)N(CC[NH+](C)C)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium?
The InChIKey is MGQRYDIBBXATSN-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H37N3O/c1-4-22-10-12-24(13-11-22)20-28-16-14-25(15-17-28)26(30)29(19-18-27(2)3)21-23-8-6-5-7-9-23/h5-13,25H,4,14-21H2,1-3H3/p+2.
What are the key properties of 2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium?
2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium has a molecular weight of 409.62 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[1-[(4-ethylphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7317511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).