(3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide

C23H36N2O6 — CID 99797772

IUPAC(3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
SMILESCCOC(COCCNC(=O)[C@H]1CCCN(C(=O)CCOc2ccccc2)C1)OCC
InChIInChI=1S/C23H36N2O6/c1-3-29-22(30-4-2)18-28-16-13-24-23(27)19-9-8-14-25(17-19)21(26)12-15-31-20-10-6-5-7-11-20/h5-7,10-11,19,22H,3-4,8-9,12-18H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyLUMVCTJCXBYTHK-IBGZPJMESA-N
MW436.55 g/mol
LogP2.23
Rot. Bonds14

About (3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide

(3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide (PubChem CID 99797772) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is (3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
PubChem CID99797772
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Name(3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
SMILESCCOC(COCCNC(=O)[C@H]1CCCN(C(=O)CCOc2ccccc2)C1)OCC
InChIInChI=1S/C23H36N2O6/c1-3-29-22(30-4-2)18-28-16-13-24-23(27)19-9-8-14-25(17-19)21(26)12-15-31-20-10-6-5-7-11-20/h5-7,10-11,19,22H,3-4,8-9,12-18H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyLUMVCTJCXBYTHK-IBGZPJMESA-N
XLogP2.23
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-phenoxypropanoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxamide
CID 55965390
N-(2-amino-2-methylpropyl)-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 119629786
N-[(2R)-2-(ethylamino)propyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 120651023
2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242294
N-[3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 60554234
ethyl 2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 47078434
N-methoxy-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 60562165
(3S)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 52504687
1-[3-(3-bromophenoxy)propanoyl]-N-propylpiperidine-3-carboxamide
CID 49402998
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 55993927
N-(2-ethylcyclohexyl)-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 60553205
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride
CID 120945996

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide (CID 99797772) is (3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide is CCOC(COCCNC(=O)[C@H]1CCCN(C(=O)CCOc2ccccc2)C1)OCC.
What is the InChIKey of (3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide?
The InChIKey is LUMVCTJCXBYTHK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H36N2O6/c1-3-29-22(30-4-2)18-28-16-13-24-23(27)19-9-8-14-25(17-19)21(26)12-15-31-20-10-6-5-7-11-20/h5-7,10-11,19,22H,3-4,8-9,12-18H2,1-2H3,(H,24,27)/t19-/m0/s1.
What are the key properties of (3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide?
(3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide has a molecular weight of 436.55 g/mol, XLogP of 2.23, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide is sourced from PubChem (CID 99797772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).