methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate

C27H38N2O8 — CID 173447461

IUPACmethane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate
SMILESC.CCC(=O)N(c1ccccc1)C1(C(=O)O)CCN(CCCc2ccccc2)CC1.O.O=C(O)C(=O)O
InChIInChI=1S/C24H30N2O3.C2H2O4.CH4.H2O/c1-2-22(27)26(21-13-7-4-8-14-21)24(23(28)29)15-18-25(19-16-24)17-9-12-20-10-5-3-6-11-20;3-1(4)2(5)6;;/h3-8,10-11,13-14H,2,9,12,15-19H2,1H3,(H,28,29);(H,3,4)(H,5,6);1H4;1H2
InChIKeyUQMSDZDYNLQKEU-UHFFFAOYSA-N
MW518.61 g/mol
LogP2.95
Rot. Bonds8

About methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate

methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate (PubChem CID 173447461) has the molecular formula C27H38N2O8 and a molecular weight of 518.61 g/mol. Its IUPAC name is methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate.

Molecular Properties

Compound Namemethane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate
PubChem CID173447461
Molecular FormulaC27H38N2O8
Molecular Weight518.61 g/mol
Exact Mass518.26
IUPAC Namemethane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate
SMILESC.CCC(=O)N(c1ccccc1)C1(C(=O)O)CCN(CCCc2ccccc2)CC1.O.O=C(O)C(=O)O
InChIInChI=1S/C24H30N2O3.C2H2O4.CH4.H2O/c1-2-22(27)26(21-13-7-4-8-14-21)24(23(28)29)15-18-25(19-16-24)17-9-12-20-10-5-3-6-11-20;3-1(4)2(5)6;;/h3-8,10-11,13-14H,2,9,12,15-19H2,1H3,(H,28,29);(H,3,4)(H,5,6);1H4;1H2
InChIKeyUQMSDZDYNLQKEU-UHFFFAOYSA-N
XLogP2.95
TPSA166.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 165365203
4-(N-ethoxycarbonylanilino)-1-(2-phenylethyl)piperidine-4-carboxylic acid
CID 70610544
sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 173002379
2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 163899623
2-methylpropane;N-[4-(oxomethyl)-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide;yttrium
CID 153116157
(7-butoxy-4-oxoheptyl) 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 163569430
3-methyl-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid
CID 70611057
1-methyl-4-(N-propanoylanilino)piperidine-4-carboxamide
CID 15075641
bis(methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate);hydrochloride
CID 68755108
methyl 1-(2-naphthalen-2-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014816
N-[4-(2-methyl-1,2,4-triazol-3-yl)-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 14426363
N,4-bis(but-1-en-2-yl)-N-phenyl-1-(2-phenylethyl)piperidin-4-amine
CID 153395447

Frequently Asked Questions

What is the IUPAC name of methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate?
The IUPAC name of methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate (CID 173447461) is methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate.
What is the SMILES notation for methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate?
The canonical SMILES for methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate is C.CCC(=O)N(c1ccccc1)C1(C(=O)O)CCN(CCCc2ccccc2)CC1.O.O=C(O)C(=O)O.
What is the InChIKey of methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate?
The InChIKey is UQMSDZDYNLQKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.C2H2O4.CH4.H2O/c1-2-22(27)26(21-13-7-4-8-14-21)24(23(28)29)15-18-25(19-16-24)17-9-12-20-10-5-3-6-11-20;3-1(4)2(5)6;;/h3-8,10-11,13-14H,2,9,12,15-19H2,1H3,(H,28,29);(H,3,4)(H,5,6);1H4;1H2.
What are the key properties of methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate?
methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate has a molecular weight of 518.61 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;oxalic acid;1-(3-phenylpropyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid;hydrate is sourced from PubChem (CID 173447461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).