1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea

C31H46N4O3S — CID 59780714

IUPAC1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea
SMILESCCN(C(=O)NCC1CCN(C)CC1)C1CCN(CC[C@@H](c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C31H46N4O3S/c1-4-35(31(36)32-24-25-14-19-33(2)20-15-25)28-16-21-34(22-17-28)23-18-30(26-8-6-5-7-9-26)27-10-12-29(13-11-27)39(3,37)38/h5-13,25,28,30H,4,14-24H2,1-3H3,(H,32,36)/t30-/m0/s1
InChIKeyQWZJNGKEFKOCEP-PMERELPUSA-N
MW554.80 g/mol
LogP4.45
Rot. Bonds10

About 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea

1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea (PubChem CID 59780714) has the molecular formula C31H46N4O3S and a molecular weight of 554.80 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea
PubChem CID59780714
Molecular FormulaC31H46N4O3S
Molecular Weight554.80 g/mol
Exact Mass554.33
IUPAC Name1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea
SMILESCCN(C(=O)NCC1CCN(C)CC1)C1CCN(CC[C@@H](c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C31H46N4O3S/c1-4-35(31(36)32-24-25-14-19-33(2)20-15-25)28-16-21-34(22-17-28)23-18-30(26-8-6-5-7-9-26)27-10-12-29(13-11-27)39(3,37)38/h5-13,25,28,30H,4,14-24H2,1-3H3,(H,32,36)/t30-/m0/s1
InChIKeyQWZJNGKEFKOCEP-PMERELPUSA-N
XLogP4.45
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,3-diphenylpropyl)-N-[(1-methylpiperidin-4-yl)methyl]piperidine-4-carboxamide
CID 25224578
N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 58822451
N-[1-[3-(4-fluorophenyl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 91044067
N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 10209551
N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide
CID 10142994
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 10129271
N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 57403931
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-phenyl-3-piperidin-4-ylpropyl]piperidin-4-yl]acetamide
CID 58919605
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenyl-3-piperidin-4-ylpropyl)piperidin-4-yl]acetamide
CID 18442950
N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 3011718
1-(1-methylpiperidin-4-yl)-3-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-1-(2-phenylethyl)urea
CID 126444584
N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 91401261

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea?
The IUPAC name of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea (CID 59780714) is 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea?
The canonical SMILES for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea is CCN(C(=O)NCC1CCN(C)CC1)C1CCN(CC[C@@H](c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea?
The InChIKey is QWZJNGKEFKOCEP-PMERELPUSA-N. The full InChI is InChI=1S/C31H46N4O3S/c1-4-35(31(36)32-24-25-14-19-33(2)20-15-25)28-16-21-34(22-17-28)23-18-30(26-8-6-5-7-9-26)27-10-12-29(13-11-27)39(3,37)38/h5-13,25,28,30H,4,14-24H2,1-3H3,(H,32,36)/t30-/m0/s1.
What are the key properties of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea?
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea has a molecular weight of 554.80 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea is sourced from PubChem (CID 59780714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).