N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

C24H33N2O4+ — CID 6966288

IUPACN-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc(C[NH+]2CCC(C(=O)NCc3ccc(C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C24H32N2O4/c1-17-5-7-18(8-6-17)15-25-24(27)19-11-13-26(14-12-19)16-20-9-10-21(28-2)23(30-4)22(20)29-3/h5-10,19H,11-16H2,1-4H3,(H,25,27)/p+1
InChIKeyDWEMKUJHABAJFZ-UHFFFAOYSA-O
MW413.54 g/mol
LogP2.13
Rot. Bonds8

About N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 6966288) has the molecular formula C24H33N2O4+ and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID6966288
Molecular FormulaC24H33N2O4+
Molecular Weight413.54 g/mol
Exact Mass413.24
IUPAC NameN-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc(C[NH+]2CCC(C(=O)NCc3ccc(C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C24H32N2O4/c1-17-5-7-18(8-6-17)15-25-24(27)19-11-13-26(14-12-19)16-20-9-10-21(28-2)23(30-4)22(20)29-3/h5-10,19H,11-16H2,1-4H3,(H,25,27)/p+1
InChIKeyDWEMKUJHABAJFZ-UHFFFAOYSA-O
XLogP2.13
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324136
N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanecarboxamide
CID 95945674
1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6964251
1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46762829
1-[(2-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6966365
4-N-(2-methoxy-5-methylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148181
1-[(2,3-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 163328376
1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775352
1-[(2-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1096579
4-N-(4-methylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148158
4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94049674

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (CID 6966288) is N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is COc1ccc(C[NH+]2CCC(C(=O)NCc3ccc(C)cc3)CC2)c(OC)c1OC.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is DWEMKUJHABAJFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N2O4/c1-17-5-7-18(8-6-17)15-25-24(27)19-11-13-26(14-12-19)16-20-9-10-21(28-2)23(30-4)22(20)29-3/h5-10,19H,11-16H2,1-4H3,(H,25,27)/p+1.
What are the key properties of N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6966288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).