1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea

C20H30N4O3 — CID 7543240

IUPAC1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NCCCN3CCOCC3)CC2=O)cc1C
InChIInChI=1S/C20H30N4O3/c1-15-4-5-18(12-16(15)2)24-14-17(13-19(24)25)22-20(26)21-6-3-7-23-8-10-27-11-9-23/h4-5,12,17H,3,6-11,13-14H2,1-2H3,(H2,21,22,26)/t17-/m0/s1
InChIKeyBNNHNJLFACKAEI-KRWDZBQOSA-N
MW374.49 g/mol
LogP1.43
Rot. Bonds6

About 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea

1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 7543240) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID7543240
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NCCCN3CCOCC3)CC2=O)cc1C
InChIInChI=1S/C20H30N4O3/c1-15-4-5-18(12-16(15)2)24-14-17(13-19(24)25)22-20(26)21-6-3-7-23-8-10-27-11-9-23/h4-5,12,17H,3,6-11,13-14H2,1-2H3,(H2,21,22,26)/t17-/m0/s1
InChIKeyBNNHNJLFACKAEI-KRWDZBQOSA-N
XLogP1.43
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea
CID 7552579
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 7215063
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43969662
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea
CID 7543761
1-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 7548425
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 41234836
1-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 7513558

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea (CID 7543240) is 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea is Cc1ccc(N2C[C@@H](NC(=O)NCCCN3CCOCC3)CC2=O)cc1C.
What is the InChIKey of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is BNNHNJLFACKAEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-15-4-5-18(12-16(15)2)24-14-17(13-19(24)25)22-20(26)21-6-3-7-23-8-10-27-11-9-23/h4-5,12,17H,3,6-11,13-14H2,1-2H3,(H2,21,22,26)/t17-/m0/s1.
What are the key properties of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea?
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 374.49 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 7543240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).