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

C22H36N4O4 — CID 43970732

IUPAC1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
SMILESCCCN(CCC)CCCNC(=O)NC1CC(=O)N(c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C22H36N4O4/c1-5-11-25(12-6-2)13-7-10-23-22(28)24-17-14-21(27)26(16-17)18-8-9-19(29-3)20(15-18)30-4/h8-9,15,17H,5-7,10-14,16H2,1-4H3,(H2,23,24,28)
InChIKeyKLCFIYZFOAHVBN-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.62
Rot. Bonds12

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

1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea (PubChem CID 43970732) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
PubChem CID43970732
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
SMILESCCCN(CCC)CCCNC(=O)NC1CC(=O)N(c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C22H36N4O4/c1-5-11-25(12-6-2)13-7-10-23-22(28)24-17-14-21(27)26(16-17)18-8-9-19(29-3)20(15-18)30-4/h8-9,15,17H,5-7,10-14,16H2,1-4H3,(H2,23,24,28)
InChIKeyKLCFIYZFOAHVBN-UHFFFAOYSA-N
XLogP2.62
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43969662
3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
CID 7552586
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
CID 43970655
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
CID 7244481
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea
CID 7552579
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 18572772
1-[3-(dimethylamino)propyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545082
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
ethyl 2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]acetate
CID 18572766
1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244411
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385
3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea
CID 7552346

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea (CID 43970732) is 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea is CCCN(CCC)CCCNC(=O)NC1CC(=O)N(c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea?
The InChIKey is KLCFIYZFOAHVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-5-11-25(12-6-2)13-7-10-23-22(28)24-17-14-21(27)26(16-17)18-8-9-19(29-3)20(15-18)30-4/h8-9,15,17H,5-7,10-14,16H2,1-4H3,(H2,23,24,28).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea?
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea has a molecular weight of 420.55 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea is sourced from PubChem (CID 43970732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).