1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea

C19H29N4O2+ — CID 7513555

IUPAC1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
SMILESO=C(NCCC[NH+]1CCCCC1)N[C@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C19H28N4O2/c24-18-14-16(15-23(18)17-8-3-1-4-9-17)21-19(25)20-10-7-13-22-11-5-2-6-12-22/h1,3-4,8-9,16H,2,5-7,10-15H2,(H2,20,21,25)/p+1/t16-/m0/s1
InChIKeyRNUUTBMKGOMVDF-INIZCTEOSA-O
MW345.47 g/mol
LogP0.55
Rot. Bonds6

About 1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea

1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea (PubChem CID 7513555) has the molecular formula C19H29N4O2+ and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
PubChem CID7513555
Molecular FormulaC19H29N4O2+
Molecular Weight345.47 g/mol
Exact Mass345.23
IUPAC Name1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
SMILESO=C(NCCC[NH+]1CCCCC1)N[C@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C19H28N4O2/c24-18-14-16(15-23(18)17-8-3-1-4-9-17)21-19(25)20-10-7-13-22-11-5-2-6-12-22/h1,3-4,8-9,16H,2,5-7,10-15H2,(H2,20,21,25)/p+1/t16-/m0/s1
InChIKeyRNUUTBMKGOMVDF-INIZCTEOSA-O
XLogP0.55
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548436
1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548431
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
CID 7244481
1-butyl-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513301
1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513564
1-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 7513558
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513773
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513775
1-(3-methylbutyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969243
1-(3-ethoxypropyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513345
1-[2-(diethylamino)ethyl]-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513356
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea
CID 7543761

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea?
The IUPAC name of 1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea (CID 7513555) is 1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea.
What is the SMILES notation for 1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea?
The canonical SMILES for 1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea is O=C(NCCC[NH+]1CCCCC1)N[C@H]1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea?
The InChIKey is RNUUTBMKGOMVDF-INIZCTEOSA-O. The full InChI is InChI=1S/C19H28N4O2/c24-18-14-16(15-23(18)17-8-3-1-4-9-17)21-19(25)20-10-7-13-22-11-5-2-6-12-22/h1,3-4,8-9,16H,2,5-7,10-15H2,(H2,20,21,25)/p+1/t16-/m0/s1.
What are the key properties of 1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea?
1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea has a molecular weight of 345.47 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea is sourced from PubChem (CID 7513555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).