3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea

C20H31N3O2 — CID 110348074

IUPAC3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@@H](C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H31N3O2/c1-4-22(5-2)20(25)21-16(3)19(24)23-13-11-18(12-14-23)15-17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3,(H,21,25)/t16-/m0/s1
InChIKeyGARLXCSKHJDTND-INIZCTEOSA-N
MW345.49 g/mol
LogP2.91
Rot. Bonds6

About 3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea

3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea (PubChem CID 110348074) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea
PubChem CID110348074
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@@H](C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H31N3O2/c1-4-22(5-2)20(25)21-16(3)19(24)23-13-11-18(12-14-23)15-17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3,(H,21,25)/t16-/m0/s1
InChIKeyGARLXCSKHJDTND-INIZCTEOSA-N
XLogP2.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348046
N-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 94035900
ethyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348071
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
(2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one
CID 142240180
1,1-diethyl-3-(1-oxo-1-piperidin-1-ylpropan-2-yl)urea
CID 113233582
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
(2S)-2-methyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 92757331

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea?
The IUPAC name of 3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea (CID 110348074) is 3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@@H](C)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea?
The InChIKey is GARLXCSKHJDTND-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-4-22(5-2)20(25)21-16(3)19(24)23-13-11-18(12-14-23)15-17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3,(H,21,25)/t16-/m0/s1.
What are the key properties of 3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea?
3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea has a molecular weight of 345.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea is sourced from PubChem (CID 110348074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).