(3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide

C21H32N4O3 — CID 51956282

IUPAC(3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide
SMILESCCN(CC)C(=O)N1CCC[C@H](C(=O)Nc2cccc(CN(C)C(C)=O)c2)C1
InChIInChI=1S/C21H32N4O3/c1-5-24(6-2)21(28)25-12-8-10-18(15-25)20(27)22-19-11-7-9-17(13-19)14-23(4)16(3)26/h7,9,11,13,18H,5-6,8,10,12,14-15H2,1-4H3,(H,22,27)/t18-/m0/s1
InChIKeyOGUQGAVTCYQTHH-SFHVURJKSA-N
MW388.51 g/mol
LogP2.78
Rot. Bonds6

About (3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide

(3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide (PubChem CID 51956282) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide
PubChem CID51956282
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide
SMILESCCN(CC)C(=O)N1CCC[C@H](C(=O)Nc2cccc(CN(C)C(C)=O)c2)C1
InChIInChI=1S/C21H32N4O3/c1-5-24(6-2)21(28)25-12-8-10-18(15-25)20(27)22-19-11-7-9-17(13-19)14-23(4)16(3)26/h7,9,11,13,18H,5-6,8,10,12,14-15H2,1-4H3,(H,22,27)/t18-/m0/s1
InChIKeyOGUQGAVTCYQTHH-SFHVURJKSA-N
XLogP2.78
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopropanecarbonyl)-N-[3-(diethylaminomethyl)phenyl]piperidine-3-carboxamide
CID 55685452
3-N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide
CID 47045244
3-N-[3-(diethylcarbamoyl)phenyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 102556035
(3R)-1-N,1-N-diethyl-3-N-[3-(2-oxopiperidin-1-yl)phenyl]piperidine-1,3-dicarboxamide
CID 51956267
1-acetyl-N-[3-(ethylaminomethyl)phenyl]piperidine-3-carboxamide
CID 119438060
tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 38583979
(3S)-1-N,1-N-dimethyl-3-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 94161105
(9aR)-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 97022143
(3S)-1-N,1-N-diethyl-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
CID 51941062
1-N-[3-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3574463
N-(3-ethylphenyl)-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 46516477
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982581

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide (CID 51956282) is (3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide is CCN(CC)C(=O)N1CCC[C@H](C(=O)Nc2cccc(CN(C)C(C)=O)c2)C1.
What is the InChIKey of (3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide?
The InChIKey is OGUQGAVTCYQTHH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-5-24(6-2)21(28)25-12-8-10-18(15-25)20(27)22-19-11-7-9-17(13-19)14-23(4)16(3)26/h7,9,11,13,18H,5-6,8,10,12,14-15H2,1-4H3,(H,22,27)/t18-/m0/s1.
What are the key properties of (3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide?
(3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide has a molecular weight of 388.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 51956282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).