(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid

C26H34N2O3 — CID 129031588

IUPAC(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid
SMILESCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C17H26N2O.C9H8O2/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;10-9(11)7-6-8-4-2-1-3-5-8/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1-7H,(H,10,11)/b;7-6+/t15-;/m0./s1
InChIKeyMHFYSFLZRDFCDH-OKAQFITISA-N
MW422.57 g/mol
LogP5.29
Rot. Bonds6

About (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid

(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid (PubChem CID 129031588) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid
PubChem CID129031588
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid
SMILESCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C17H26N2O.C9H8O2/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;10-9(11)7-6-8-4-2-1-3-5-8/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1-7H,(H,10,11)/b;7-6+/t15-;/m0./s1
InChIKeyMHFYSFLZRDFCDH-OKAQFITISA-N
XLogP5.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
(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
(2S)-N-(4-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide
CID 24892800
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid
CID 129031400
(2S)-N-(2,6-dimethylphenyl)-1-(4-fluorobutyl)piperidine-2-carboxamide;hydrochloride
CID 156775866
N-(2,6-dimethylphenyl)-1-(4-fluorobutyl)piperidine-2-carboxamide;hydrochloride
CID 174853104
1-(3-chloropropyl)-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrochloride
CID 174852348

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid?
The IUPAC name of (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid (CID 129031588) is (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid?
The canonical SMILES for (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid is CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.O=C(O)/C=C/c1ccccc1.
What is the InChIKey of (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid?
The InChIKey is MHFYSFLZRDFCDH-OKAQFITISA-N. The full InChI is InChI=1S/C17H26N2O.C9H8O2/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;10-9(11)7-6-8-4-2-1-3-5-8/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1-7H,(H,10,11)/b;7-6+/t15-;/m0./s1.
What are the key properties of (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid?
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid has a molecular weight of 422.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;(E)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 129031588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).