1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea

C19H29N4O3+ — CID 7513773

IUPAC1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
SMILESCc1ccc(N2C[C@H](NC(=O)NCCC[NH+]3CCOCC3)CC2=O)cc1
InChIInChI=1S/C19H28N4O3/c1-15-3-5-17(6-4-15)23-14-16(13-18(23)24)21-19(25)20-7-2-8-22-9-11-26-12-10-22/h3-6,16H,2,7-14H2,1H3,(H2,20,21,25)/p+1/t16-/m1/s1
InChIKeyKUXAFCPQKILSGA-MRXNPFEDSA-O
MW361.47 g/mol
LogP-0.30
Rot. Bonds6

About 1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea

1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea (PubChem CID 7513773) has the molecular formula C19H29N4O3+ and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
PubChem CID7513773
Molecular FormulaC19H29N4O3+
Molecular Weight361.47 g/mol
Exact Mass361.22
IUPAC Name1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
SMILESCc1ccc(N2C[C@H](NC(=O)NCCC[NH+]3CCOCC3)CC2=O)cc1
InChIInChI=1S/C19H28N4O3/c1-15-3-5-17(6-4-15)23-14-16(13-18(23)24)21-19(25)20-7-2-8-22-9-11-26-12-10-22/h3-6,16H,2,7-14H2,1H3,(H2,20,21,25)/p+1/t16-/m1/s1
InChIKeyKUXAFCPQKILSGA-MRXNPFEDSA-O
XLogP-0.30
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513775
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-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
CID 7513555
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea
CID 7543761
1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513705
1-[2-(dimethylamino)ethyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513746
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
CID 7244481
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 7513825
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea
CID 7543240
1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 40506484
1-butyl-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513301

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea?
The IUPAC name of 1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea (CID 7513773) is 1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea.
What is the SMILES notation for 1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea?
The canonical SMILES for 1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea is Cc1ccc(N2C[C@H](NC(=O)NCCC[NH+]3CCOCC3)CC2=O)cc1.
What is the InChIKey of 1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea?
The InChIKey is KUXAFCPQKILSGA-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H28N4O3/c1-15-3-5-17(6-4-15)23-14-16(13-18(23)24)21-19(25)20-7-2-8-22-9-11-26-12-10-22/h3-6,16H,2,7-14H2,1H3,(H2,20,21,25)/p+1/t16-/m1/s1.
What are the key properties of 1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea?
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea has a molecular weight of 361.47 g/mol, XLogP of -0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea is sourced from PubChem (CID 7513773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).