1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea

C18H25N3O3 — CID 27241041

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCN(C2CCCC2)C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H25N3O3/c22-18(20-14-5-6-16-17(9-14)24-12-23-16)19-10-13-7-8-21(11-13)15-3-1-2-4-15/h5-6,9,13,15H,1-4,7-8,10-12H2,(H2,19,20,22)/t13-/m0/s1
InChIKeyOGLLAPBNSNCTLS-ZDUSSCGKSA-N
MW331.42 g/mol
LogP2.80
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea (PubChem CID 27241041) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea
PubChem CID27241041
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCN(C2CCCC2)C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H25N3O3/c22-18(20-14-5-6-16-17(9-14)24-12-23-16)19-10-13-7-8-21(11-13)15-3-1-2-4-15/h5-6,9,13,15H,1-4,7-8,10-12H2,(H2,19,20,22)/t13-/m0/s1
InChIKeyOGLLAPBNSNCTLS-ZDUSSCGKSA-N
XLogP2.80
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-[(1-cyclopentylpyrrolidin-3-yl)methyl]-3-(3-methylphenyl)urea
CID 23609402
1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea
CID 22430469
1-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 92717372
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea
CID 95367592
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea
CID 95635571
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428
N'-(1,3-benzodioxol-5-yl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263494
N-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]-2-(4-hydroxyphenyl)acetamide
CID 125155819
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 11940591

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea (CID 27241041) is 1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea is O=C(NC[C@@H]1CCN(C2CCCC2)C1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea?
The InChIKey is OGLLAPBNSNCTLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-18(20-14-5-6-16-17(9-14)24-12-23-16)19-10-13-7-8-21(11-13)15-3-1-2-4-15/h5-6,9,13,15H,1-4,7-8,10-12H2,(H2,19,20,22)/t13-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea has a molecular weight of 331.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 27241041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).