(3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide

C19H31N2O4+ — CID 7439106

IUPAC(3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCC[NH+](Cc2cc(OC)c(O)c(OC)c2)C1
InChIInChI=1S/C19H30N2O4/c1-5-21(6-2)19(23)15-8-7-9-20(13-15)12-14-10-16(24-3)18(22)17(11-14)25-4/h10-11,15,22H,5-9,12-13H2,1-4H3/p+1/t15-/m0/s1
InChIKeyXZZMZYXJQAQCBB-HNNXBMFYSA-O
MW351.47 g/mol
LogP1.07
Rot. Bonds7

About (3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide

(3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide (PubChem CID 7439106) has the molecular formula C19H31N2O4+ and a molecular weight of 351.47 g/mol. Its IUPAC name is (3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide
PubChem CID7439106
Molecular FormulaC19H31N2O4+
Molecular Weight351.47 g/mol
Exact Mass351.23
IUPAC Name(3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCC[NH+](Cc2cc(OC)c(O)c(OC)c2)C1
InChIInChI=1S/C19H30N2O4/c1-5-21(6-2)19(23)15-8-7-9-20(13-15)12-14-10-16(24-3)18(22)17(11-14)25-4/h10-11,15,22H,5-9,12-13H2,1-4H3/p+1/t15-/m0/s1
InChIKeyXZZMZYXJQAQCBB-HNNXBMFYSA-O
XLogP1.07
TPSA63.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide with MolForge

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Related Compounds

(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
CID 2056160
4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol
CID 6940243
(3R)-1-[(2,6-dichlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
CID 6938091
pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7312851
N,N-diethyl-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 2846014
(3R)-N,N-diethyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 40501214
piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 1389078
2,6-dimethoxy-4-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol
CID 4743097
1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7297417
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279394

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide (CID 7439106) is (3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide is CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2cc(OC)c(O)c(OC)c2)C1.
What is the InChIKey of (3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide?
The InChIKey is XZZMZYXJQAQCBB-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H30N2O4/c1-5-21(6-2)19(23)15-8-7-9-20(13-15)12-14-10-16(24-3)18(22)17(11-14)25-4/h10-11,15,22H,5-9,12-13H2,1-4H3/p+1/t15-/m0/s1.
What are the key properties of (3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide?
(3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-diethyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 7439106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).