N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

C25H35N2O4+ — CID 7303839

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCCOc1ccc(C[NH+]2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C25H34N2O4/c1-4-31-22-8-5-20(6-9-22)18-27-15-12-21(13-16-27)25(28)26-14-11-19-7-10-23(29-2)24(17-19)30-3/h5-10,17,21H,4,11-16,18H2,1-3H3,(H,26,28)/p+1
InChIKeyBUDOOPAJKDINNI-UHFFFAOYSA-O
MW427.57 g/mol
LogP2.26
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7303839) has the molecular formula C25H35N2O4+ and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID7303839
Molecular FormulaC25H35N2O4+
Molecular Weight427.57 g/mol
Exact Mass427.26
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCCOc1ccc(C[NH+]2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C25H34N2O4/c1-4-31-22-8-5-20(6-9-22)18-27-15-12-21(13-16-27)25(28)26-14-11-19-7-10-23(29-2)24(17-19)30-3/h5-10,17,21H,4,11-16,18H2,1-3H3,(H,26,28)/p+1
InChIKeyBUDOOPAJKDINNI-UHFFFAOYSA-O
XLogP2.26
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 17386439
[3-[[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 7323464
1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7297417
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide
CID 125447240
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 2920925
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 5064395
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143
1-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 1080752
1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7301168
1-[(4-ethoxy-3-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7324355

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (CID 7303839) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is CCOc1ccc(C[NH+]2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is BUDOOPAJKDINNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34N2O4/c1-4-31-22-8-5-20(6-9-22)18-27-15-12-21(13-16-27)25(28)26-14-11-19-7-10-23(29-2)24(17-19)30-3/h5-10,17,21H,4,11-16,18H2,1-3H3,(H,26,28)/p+1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7303839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).