3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate

C21H34N2O2 — CID 110185924

IUPAC3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate
SMILESCC(C)CCOC(=O)C(Cc1ccccc1)NCCN1CCCCC1
InChIInChI=1S/C21H34N2O2/c1-18(2)11-16-25-21(24)20(17-19-9-5-3-6-10-19)22-12-15-23-13-7-4-8-14-23/h3,5-6,9-10,18,20,22H,4,7-8,11-17H2,1-2H3
InChIKeyYCUHCYOAMAWYGB-UHFFFAOYSA-N
MW346.51 g/mol
LogP3.26
Rot. Bonds10

About 3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate

3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate (PubChem CID 110185924) has the molecular formula C21H34N2O2 and a molecular weight of 346.51 g/mol. Its IUPAC name is 3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate.

Molecular Properties

Compound Name3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate
PubChem CID110185924
Molecular FormulaC21H34N2O2
Molecular Weight346.51 g/mol
Exact Mass346.26
IUPAC Name3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate
SMILESCC(C)CCOC(=O)C(Cc1ccccc1)NCCN1CCCCC1
InChIInChI=1S/C21H34N2O2/c1-18(2)11-16-25-21(24)20(17-19-9-5-3-6-10-19)22-12-15-23-13-7-4-8-14-23/h3,5-6,9-10,18,20,22H,4,7-8,11-17H2,1-2H3
InChIKeyYCUHCYOAMAWYGB-UHFFFAOYSA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-N-(2-piperidin-1-ylethyl)propan-2-amine
CID 114993345
(2S)-3-phenyl-2-(2-piperidin-1-ylethoxyamino)propanoic acid
CID 54418063
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
4-phenyl-N-(2-pyrrolidin-1-ylethyl)butan-2-amine
CID 43181589
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 70058887
2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanediamide
CID 18464299
(2S)-3-(4-hydroxyphenyl)-2-phenyl-N-(2-piperidin-1-ylethyl)propanamide
CID 97445107
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098
(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 15487539
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 57224242
2-(dimethylamino)-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 54011896

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate?
The IUPAC name of 3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate (CID 110185924) is 3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate.
What is the SMILES notation for 3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate?
The canonical SMILES for 3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate is CC(C)CCOC(=O)C(Cc1ccccc1)NCCN1CCCCC1.
What is the InChIKey of 3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate?
The InChIKey is YCUHCYOAMAWYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-18(2)11-16-25-21(24)20(17-19-9-5-3-6-10-19)22-12-15-23-13-7-4-8-14-23/h3,5-6,9-10,18,20,22H,4,7-8,11-17H2,1-2H3.
What are the key properties of 3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate?
3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate has a molecular weight of 346.51 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate is sourced from PubChem (CID 110185924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).