3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium

C22H35N4O4+ — CID 7552335

IUPAC3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
SMILESCCC[NH+](CCC)CCCNC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H34N4O4/c1-3-9-25(10-4-2)11-5-8-23-22(28)24-17-14-21(27)26(16-17)18-6-7-19-20(15-18)30-13-12-29-19/h6-7,15,17H,3-5,8-14,16H2,1-2H3,(H2,23,24,28)/p+1/t17-/m0/s1
InChIKeyICTUODBYMKQZSR-KRWDZBQOSA-O
MW419.55 g/mol
LogP0.96
Rot. Bonds10

About 3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium

3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium (PubChem CID 7552335) has the molecular formula C22H35N4O4+ and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium.

Molecular Properties

Compound Name3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
PubChem CID7552335
Molecular FormulaC22H35N4O4+
Molecular Weight419.55 g/mol
Exact Mass419.27
IUPAC Name3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
SMILESCCC[NH+](CCC)CCCNC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H34N4O4/c1-3-9-25(10-4-2)11-5-8-23-22(28)24-17-14-21(27)26(16-17)18-6-7-19-20(15-18)30-13-12-29-19/h6-7,15,17H,3-5,8-14,16H2,1-2H3,(H2,23,24,28)/p+1/t17-/m0/s1
InChIKeyICTUODBYMKQZSR-KRWDZBQOSA-O
XLogP0.96
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 50.96
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-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-hydroxypropyl)urea
CID 7552158
3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
CID 7552586
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-propan-2-yloxypropyl)urea
CID 7552153
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 7552232
1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18564547
1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18572732
1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552143
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-[(4-chlorophenyl)methyl]-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7216038
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 7552164
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 7552173

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium?
The IUPAC name of 3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium (CID 7552335) is 3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium.
What is the SMILES notation for 3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium?
The canonical SMILES for 3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium is CCC[NH+](CCC)CCCNC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium?
The InChIKey is ICTUODBYMKQZSR-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H34N4O4/c1-3-9-25(10-4-2)11-5-8-23-22(28)24-17-14-21(27)26(16-17)18-6-7-19-20(15-18)30-13-12-29-19/h6-7,15,17H,3-5,8-14,16H2,1-2H3,(H2,23,24,28)/p+1/t17-/m0/s1.
What are the key properties of 3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium?
3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium has a molecular weight of 419.55 g/mol, XLogP of 0.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium is sourced from PubChem (CID 7552335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).