N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

C22H35N2O4+ — CID 7312851

IUPACN-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESC=C(C)CN(CC)C(=O)C1CC[NH+](Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C22H34N2O4/c1-7-24(14-16(2)3)22(25)18-8-10-23(11-9-18)15-17-12-19(26-4)21(28-6)20(13-17)27-5/h12-13,18H,2,7-11,14-15H2,1,3-6H3/p+1
InChIKeyNJIRFQUTWKLOJZ-UHFFFAOYSA-O
MW391.53 g/mol
LogP1.93
Rot. Bonds9

About N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7312851) has the molecular formula C22H35N2O4+ and a molecular weight of 391.53 g/mol. Its IUPAC name is N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID7312851
Molecular FormulaC22H35N2O4+
Molecular Weight391.53 g/mol
Exact Mass391.26
IUPAC NameN-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESC=C(C)CN(CC)C(=O)C1CC[NH+](Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C22H34N2O4/c1-7-24(14-16(2)3)22(25)18-8-10-23(11-9-18)15-17-12-19(26-4)21(28-6)20(13-17)27-5/h12-13,18H,2,7-11,14-15H2,1,3-6H3/p+1
InChIKeyNJIRFQUTWKLOJZ-UHFFFAOYSA-O
XLogP1.93
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 2903568
pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6981341
(3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide
CID 7439106
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750
4-N,4-N-diethyl-1-N-(3,4,5-trimethoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109149494
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279394
1-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-4-carboxamide
CID 3599917
1-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-4-carboxamide;oxalic acid
CID 2903567
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324338
1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4744187

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (CID 7312851) is N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is C=C(C)CN(CC)C(=O)C1CC[NH+](Cc2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is NJIRFQUTWKLOJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H34N2O4/c1-7-24(14-16(2)3)22(25)18-8-10-23(11-9-18)15-17-12-19(26-4)21(28-6)20(13-17)27-5/h12-13,18H,2,7-11,14-15H2,1,3-6H3/p+1.
What are the key properties of N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 391.53 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7312851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).