(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid

C25H34N2O5 — CID 129031400

IUPAC(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid
SMILESCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.COc1cc(C(=O)O)ccc1O
InChIInChI=1S/C17H26N2O.C8H8O4/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;1-12-7-4-5(8(10)11)2-3-6(7)9/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);2-4,9H,1H3,(H,10,11)/t15-;/m0./s1
InChIKeyBFHHBYVSNMBVQQ-RSAXXLAASA-N
MW442.56 g/mol
LogP4.61
Rot. Bonds6

About (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid

(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid (PubChem CID 129031400) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid
PubChem CID129031400
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid
SMILESCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.COc1cc(C(=O)O)ccc1O
InChIInChI=1S/C17H26N2O.C8H8O4/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;1-12-7-4-5(8(10)11)2-3-6(7)9/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);2-4,9H,1H3,(H,10,11)/t15-;/m0./s1
InChIKeyBFHHBYVSNMBVQQ-RSAXXLAASA-N
XLogP4.61
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;chloride;hydrate
CID 170923314
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride
CID 6918111
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 77242336
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide chloride
CID 154730536
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;methanol
CID 66709536
(2S)-N-(4-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide
CID 24892800
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid
CID 129031588
(2R)-N-(2,6-dimethylphenyl)-1-ethylpiperidine-2-carboxamide
CID 71421475
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;phosphoric acid
CID 66615074
3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 129407602
1-(3-chloropropyl)-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrochloride
CID 174852348
N-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1-propylpiperidine-2-carboxamide
CID 174852434

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid?
The IUPAC name of (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid (CID 129031400) is (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid.
What is the SMILES notation for (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid?
The canonical SMILES for (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid is CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.COc1cc(C(=O)O)ccc1O.
What is the InChIKey of (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid?
The InChIKey is BFHHBYVSNMBVQQ-RSAXXLAASA-N. The full InChI is InChI=1S/C17H26N2O.C8H8O4/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;1-12-7-4-5(8(10)11)2-3-6(7)9/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);2-4,9H,1H3,(H,10,11)/t15-;/m0./s1.
What are the key properties of (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid?
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid has a molecular weight of 442.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 129031400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).