1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C33H41N3O2 — CID 11364250

IUPAC1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C33H41N3O2/c1-23(2)28-16-11-17-29(24(3)4)31(28)35-33(38)34-30(27-14-9-6-10-15-27)32(37)36-20-18-26(19-21-36)22-25-12-7-5-8-13-25/h5-17,23-24,26,30H,18-22H2,1-4H3,(H2,34,35,38)/t30-/m0/s1
InChIKeyLSEXHZYPAHDGIG-PMERELPUSA-N
MW511.71 g/mol
LogP7.28
Rot. Bonds8

About 1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 11364250) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID11364250
Molecular FormulaC33H41N3O2
Molecular Weight511.71 g/mol
Exact Mass511.32
IUPAC Name1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C33H41N3O2/c1-23(2)28-16-11-17-29(24(3)4)31(28)35-33(38)34-30(27-14-9-6-10-15-27)32(37)36-20-18-26(19-21-36)22-25-12-7-5-8-13-25/h5-17,23-24,26,30H,18-22H2,1-4H3,(H2,34,35,38)/t30-/m0/s1
InChIKeyLSEXHZYPAHDGIG-PMERELPUSA-N
XLogP7.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea with MolForge

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Related Compounds

1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 4259278
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
N-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 94035900
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348046
ethyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348071
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
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
3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea
CID 110348074
ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate
CID 42698498
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 11364250) is 1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)N[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is LSEXHZYPAHDGIG-PMERELPUSA-N. The full InChI is InChI=1S/C33H41N3O2/c1-23(2)28-16-11-17-29(24(3)4)31(28)35-33(38)34-30(27-14-9-6-10-15-27)32(37)36-20-18-26(19-21-36)22-25-12-7-5-8-13-25/h5-17,23-24,26,30H,18-22H2,1-4H3,(H2,34,35,38)/t30-/m0/s1.
What are the key properties of 1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 511.71 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 11364250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).