1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea

C16H22N2O5 — CID 100676018

IUPAC1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea
SMILESC[C@@](O)(CNC(=O)NC1CCOCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c1-16(20,11-2-3-13-14(8-11)23-10-22-13)9-17-15(19)18-12-4-6-21-7-5-12/h2-3,8,12,20H,4-7,9-10H2,1H3,(H2,17,18,19)/t16-/m1/s1
InChIKeyGPCNHPNRCLYEMU-MRXNPFEDSA-N
MW322.36 g/mol
LogP1.10
Rot. Bonds4

About 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea

1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea (PubChem CID 100676018) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea
PubChem CID100676018
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea
SMILESC[C@@](O)(CNC(=O)NC1CCOCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c1-16(20,11-2-3-13-14(8-11)23-10-22-13)9-17-15(19)18-12-4-6-21-7-5-12/h2-3,8,12,20H,4-7,9-10H2,1H3,(H2,17,18,19)/t16-/m1/s1
InChIKeyGPCNHPNRCLYEMU-MRXNPFEDSA-N
XLogP1.10
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea
CID 100676004
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
N'-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 90497880
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea
CID 95982924
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-cyclopentylsulfanylacetamide
CID 71806235
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-thiophen-2-ylurea
CID 71781951
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 86871002
1-[2-(4-bromophenyl)-2-hydroxypropyl]-3-cyclopropylurea
CID 110309093
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide
CID 90497678
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea
CID 90497922
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 95982851

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea (CID 100676018) is 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea is C[C@@](O)(CNC(=O)NC1CCOCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea?
The InChIKey is GPCNHPNRCLYEMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(20,11-2-3-13-14(8-11)23-10-22-13)9-17-15(19)18-12-4-6-21-7-5-12/h2-3,8,12,20H,4-7,9-10H2,1H3,(H2,17,18,19)/t16-/m1/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea?
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea has a molecular weight of 322.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 100676018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).