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

C21H35N3O4+2 — CID 6966263

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide
SMILESCOc1cccc(C[NH+]2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)c1OC
InChIInChI=1S/C21H33N3O4/c1-26-19-5-3-4-18(20(19)27-2)16-24-9-6-17(7-10-24)21(25)22-8-11-23-12-14-28-15-13-23/h3-5,17H,6-16H2,1-2H3,(H,22,25)/p+2
InChIKeyZDYYPMGZVXQENG-UHFFFAOYSA-P
MW393.53 g/mol
LogP-1.47
Rot. Bonds8

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

1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide (PubChem CID 6966263) has the molecular formula C21H35N3O4+2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide
PubChem CID6966263
Molecular FormulaC21H35N3O4+2
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide
SMILESCOc1cccc(C[NH+]2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)c1OC
InChIInChI=1S/C21H33N3O4/c1-26-19-5-3-4-18(20(19)27-2)16-24-9-6-17(7-10-24)21(25)22-8-11-23-12-14-28-15-13-23/h3-5,17H,6-16H2,1-2H3,(H,22,25)/p+2
InChIKeyZDYYPMGZVXQENG-UHFFFAOYSA-P
XLogP-1.47
TPSA65.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-(3-methylbutyl)piperidin-1-ium-4-carboxamide
CID 6944701
1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide
CID 7233669
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 2223714
N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6966288
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 6963032
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351420
(E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830197
2-(4-hydroxy-3-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 71598518
2-(2,4-dimethoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
CID 9481630
N-[(2,3-dimethoxyphenyl)methyl]-1-(oxan-4-yl)methanamine
CID 62350684
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7405993

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide (CID 6966263) is 1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide is COc1cccc(C[NH+]2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide?
The InChIKey is ZDYYPMGZVXQENG-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H33N3O4/c1-26-19-5-3-4-18(20(19)27-2)16-24-9-6-17(7-10-24)21(25)22-8-11-23-12-14-28-15-13-23/h3-5,17H,6-16H2,1-2H3,(H,22,25)/p+2.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide?
1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide has a molecular weight of 393.53 g/mol, XLogP of -1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6966263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).