3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium

C22H37N4O4+ — CID 7552586

IUPAC3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
SMILESCCC[NH+](CCC)CCCNC(=O)N[C@@H]1CC(=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)/p+1/t17-/m1/s1
InChIKeyKLCFIYZFOAHVBN-QGZVFWFLSA-O
MW421.56 g/mol
LogP1.20
Rot. Bonds12

About 3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium

3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium (PubChem CID 7552586) has the molecular formula C22H37N4O4+ and a molecular weight of 421.56 g/mol. Its IUPAC name is 3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium.

Molecular Properties

Compound Name3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
PubChem CID7552586
Molecular FormulaC22H37N4O4+
Molecular Weight421.56 g/mol
Exact Mass421.28
IUPAC Name3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
SMILESCCC[NH+](CCC)CCCNC(=O)N[C@@H]1CC(=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)/p+1/t17-/m1/s1
InChIKeyKLCFIYZFOAHVBN-QGZVFWFLSA-O
XLogP1.20
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43970732
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
CID 43970655
3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
CID 7552335
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-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
CID 7244481
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 18572772
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
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-ethylbutanamide
CID 7255699
3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea
CID 7552346

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium?
The IUPAC name of 3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium (CID 7552586) is 3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium.
What is the SMILES notation for 3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium?
The canonical SMILES for 3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium is CCC[NH+](CCC)CCCNC(=O)N[C@@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium?
The InChIKey is KLCFIYZFOAHVBN-QGZVFWFLSA-O. 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)/p+1/t17-/m1/s1.
What are the key properties of 3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium?
3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium has a molecular weight of 421.56 g/mol, XLogP of 1.20, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium is sourced from PubChem (CID 7552586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).