1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide

C37H48N4O5 — CID 142000857

IUPAC1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide
SMILESCC(=O)c1cccc(NC=O)c1.CC[C@H](OC)C1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C28H39N3O3.C9H9NO2/c1-4-27(34-3)26-19-23(18-22-10-6-5-7-11-22)14-17-31(26)16-9-15-29-28(33)30-25-13-8-12-24(20-25)21(2)32;1-7(12)8-3-2-4-9(5-8)10-6-11/h5-8,10-13,20,23,26-27H,4,9,14-19H2,1-3H3,(H2,29,30,33);2-6H,1H3,(H,10,11)/t23-,26?,27+;/m1./s1
InChIKeyCVJGMEJCIKRNSR-VPJNNNQLSA-N
MW628.81 g/mol
LogP6.61
Rot. Bonds14

About 1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide

1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide (PubChem CID 142000857) has the molecular formula C37H48N4O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide
PubChem CID142000857
Molecular FormulaC37H48N4O5
Molecular Weight628.81 g/mol
Exact Mass628.36
IUPAC Name1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide
SMILESCC(=O)c1cccc(NC=O)c1.CC[C@H](OC)C1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C28H39N3O3.C9H9NO2/c1-4-27(34-3)26-19-23(18-22-10-6-5-7-11-22)14-17-31(26)16-9-15-29-28(33)30-25-13-8-12-24(20-25)21(2)32;1-7(12)8-3-2-4-9(5-8)10-6-11/h5-8,10-13,20,23,26-27H,4,9,14-19H2,1-3H3,(H2,29,30,33);2-6H,1H3,(H,10,11)/t23-,26?,27+;/m1./s1
InChIKeyCVJGMEJCIKRNSR-VPJNNNQLSA-N
XLogP6.61
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea
CID 18331221
1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea
CID 22966073
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
CID 142001085
ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate
CID 154428702
1-(3-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393401
N-(3-acetylphenyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 84868889
1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea
CID 153458837
1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-ethoxyphenyl)urea
CID 70135068
1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea
CID 95155114
ethyl 3-[[(2S,5S)-5-benzylpiperidin-2-yl]methylcarbamoylamino]benzoate
CID 22966133
1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea
CID 18433235

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide (CID 142000857) is 1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide is CC(=O)c1cccc(NC=O)c1.CC[C@H](OC)C1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide?
The InChIKey is CVJGMEJCIKRNSR-VPJNNNQLSA-N. The full InChI is InChI=1S/C28H39N3O3.C9H9NO2/c1-4-27(34-3)26-19-23(18-22-10-6-5-7-11-22)14-17-31(26)16-9-15-29-28(33)30-25-13-8-12-24(20-25)21(2)32;1-7(12)8-3-2-4-9(5-8)10-6-11/h5-8,10-13,20,23,26-27H,4,9,14-19H2,1-3H3,(H2,29,30,33);2-6H,1H3,(H,10,11)/t23-,26?,27+;/m1./s1.
What are the key properties of 1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide?
1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide has a molecular weight of 628.81 g/mol, XLogP of 6.61, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide is sourced from PubChem (CID 142000857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).