1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea

C29H41N3O3 — CID 44295536

IUPAC1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-2-[(1S)-1-hydroxypentyl]piperidin-1-yl]propyl]urea
SMILESCCCC[C@@H]([C@H]1C[C@H](CCN1CCCNC(=O)NC2=CC=CC(=C2)C(=O)C)CC3=CC=CC=C3)O
InChIInChI=1S/C29H41N3O3/c1-3-4-14-28(34)27-20-24(19-23-10-6-5-7-11-23)15-18-32(27)17-9-16-30-29(35)31-26-13-8-12-25(21-26)22(2)33/h5-8,10-13,21,24,27-28,34H,3-4,9,14-20H2,1-2H3,(H2,30,31,35)/t24-,27-,28+/m1/s1
InChIKeyUIBIFUUBDLVHTJ-RTVRTQBESA-N
MW479.70 g/mol
LogP4.90
Rot. Bonds12

About 1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea

1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea (PubChem CID 44295536) has the molecular formula C29H41N3O3 and a molecular weight of 479.70 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-2-[(1S)-1-hydroxypentyl]piperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea
PubChem CID44295536
Molecular FormulaC29H41N3O3
Molecular Weight479.70 g/mol
Exact Mass479.31
IUPAC Name1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-2-[(1S)-1-hydroxypentyl]piperidin-1-yl]propyl]urea
SMILESCCCC[C@@H]([C@H]1C[C@H](CCN1CCCNC(=O)NC2=CC=CC(=C2)C(=O)C)CC3=CC=CC=C3)O
InChIInChI=1S/C29H41N3O3/c1-3-4-14-28(34)27-20-24(19-23-10-6-5-7-11-23)15-18-32(27)17-9-16-30-29(35)31-26-13-8-12-25(21-26)22(2)33/h5-8,10-13,21,24,27-28,34H,3-4,9,14-20H2,1-2H3,(H2,30,31,35)/t24-,27-,28+/m1/s1
InChIKeyUIBIFUUBDLVHTJ-RTVRTQBESA-N
XLogP4.90
TPSA81.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity637

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.70
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Dpc-168
CID 11227406
N-(3-acetylphenyl)morpholine-4-carboxamide
CID 671267
3-[[(4R,5R,6R)-3-[(3-aminophenyl)methyl]-4-benzyl-5-hydroxy-2-oxo-6-phenethyl-hexahydropyrimidin-1-yl]methyl]benzamide
CID 471242
3-(3-acetylphenyl)-1-[3-[(2R,4S)-2-[(1S)-1-hydroxypropyl]-4-(phenylmethyl)piperidin-1-yl]propyl]urea
CID 9868459
N-[(1s,2r)-1-Benzyl-3-(Cyclohexylamino)-2-Hydroxypropyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 9983140
1-(3-Acetyl-4-fluoro-phenyl)-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11340670
1-(3-Acetyl-phenyl)-3-{(1R,2S)-2-[(R)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11385766
1-(3,5-Diacetyl-phenyl)-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11409583
1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-(2-hydroxyethyl)piperidin-2-yl)propyl)-3-(3,5-diacetylphenyl)urea
CID 44419295
(+)1-(3-((2S,4R)-4-(4-fluorobenzyl)piperidin-2-yl)propyl)-3-(3,5-diacetylphenyl)urea
CID 44419331
1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-propylpiperidin-2-yl)propyl)-3-(3,5-diacetylphenyl)urea
CID 44419344
1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-allylpiperidin-2-yl)propyl)-3-(3,5-diacetylphenyl)urea
CID 44419345

Frequently Asked Questions

What is the IUPAC name of 1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea?
The IUPAC name of 1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea (CID 44295536) is 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-2-[(1S)-1-hydroxypentyl]piperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea?
The canonical SMILES for 1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea is CCCC[C@@H]([C@H]1C[C@H](CCN1CCCNC(=O)NC2=CC=CC(=C2)C(=O)C)CC3=CC=CC=C3)O.
What is the InChIKey of 1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea?
The InChIKey is UIBIFUUBDLVHTJ-RTVRTQBESA-N. The full InChI is InChI=1S/C29H41N3O3/c1-3-4-14-28(34)27-20-24(19-23-10-6-5-7-11-23)15-18-32(27)17-9-16-30-29(35)31-26-13-8-12-25(21-26)22(2)33/h5-8,10-13,21,24,27-28,34H,3-4,9,14-20H2,1-2H3,(H2,30,31,35)/t24-,27-,28+/m1/s1.
What are the key properties of 1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea?
1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea has a molecular weight of 479.70 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea is sourced from PubChem (CID 44295536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).