1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea

C16H19N3O4 — CID 99998137

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea
SMILESCn1cccc1[C@@H](O)CCNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O4/c1-19-8-2-3-12(19)13(20)6-7-17-16(21)18-11-4-5-14-15(9-11)23-10-22-14/h2-5,8-9,13,20H,6-7,10H2,1H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyHKRDDKOMQSJNJT-ZDUSSCGKSA-N
MW317.35 g/mol
LogP2.00
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea (PubChem CID 99998137) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea
PubChem CID99998137
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea
SMILESCn1cccc1[C@@H](O)CCNC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O4/c1-19-8-2-3-12(19)13(20)6-7-17-16(21)18-11-4-5-14-15(9-11)23-10-22-14/h2-5,8-9,13,20H,6-7,10H2,1H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyHKRDDKOMQSJNJT-ZDUSSCGKSA-N
XLogP2.00
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
CID 99981757
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 95982465
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-tert-butylphenyl)urea
CID 121132692
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea
CID 121132677
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea
CID 95982618
N'-(1,3-benzodioxol-5-yl)-N-[3-(furan-2-yl)-3-hydroxypropyl]oxamide
CID 90523924

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea (CID 99998137) is 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea is Cn1cccc1[C@@H](O)CCNC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea?
The InChIKey is HKRDDKOMQSJNJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-19-8-2-3-12(19)13(20)6-7-17-16(21)18-11-4-5-14-15(9-11)23-10-22-14/h2-5,8-9,13,20H,6-7,10H2,1H3,(H2,17,18,21)/t13-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea has a molecular weight of 317.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea is sourced from PubChem (CID 99998137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).