1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea

C22H36N4O2 — CID 43969662

IUPAC1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
SMILESCCCN(CCC)CCCNC(=O)NC1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C22H36N4O2/c1-5-11-25(12-6-2)13-7-10-23-22(28)24-19-15-21(27)26(16-19)20-9-8-17(3)18(4)14-20/h8-9,14,19H,5-7,10-13,15-16H2,1-4H3,(H2,23,24,28)
InChIKeyJHTZDSNNIGNAPJ-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.22
Rot. Bonds10

About 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea

1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea (PubChem CID 43969662) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
PubChem CID43969662
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
SMILESCCCN(CCC)CCCNC(=O)NC1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C22H36N4O2/c1-5-11-25(12-6-2)13-7-10-23-22(28)24-19-15-21(27)26(16-19)20-9-8-17(3)18(4)14-20/h8-9,14,19H,5-7,10-13,15-16H2,1-4H3,(H2,23,24,28)
InChIKeyJHTZDSNNIGNAPJ-UHFFFAOYSA-N
XLogP3.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43970732
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-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea
CID 7543761
1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543222
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 7215063
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-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea
CID 7543240
1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543184
(3S)-N-[3-(diethylamino)propyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393210

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea (CID 43969662) is 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea is CCCN(CCC)CCCNC(=O)NC1CC(=O)N(c2ccc(C)c(C)c2)C1.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea?
The InChIKey is JHTZDSNNIGNAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-5-11-25(12-6-2)13-7-10-23-22(28)24-19-15-21(27)26(16-19)20-9-8-17(3)18(4)14-20/h8-9,14,19H,5-7,10-13,15-16H2,1-4H3,(H2,23,24,28).
What are the key properties of 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea?
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea has a molecular weight of 388.56 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea is sourced from PubChem (CID 43969662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).