1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea

C18H19ClN2O4 — CID 95982924

IUPAC1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea
SMILESC[C@](O)(CNC(=O)NCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19ClN2O4/c1-18(23,13-4-7-15-16(8-13)25-11-24-15)10-21-17(22)20-9-12-2-5-14(19)6-3-12/h2-8,23H,9-11H2,1H3,(H2,20,21,22)/t18-/m0/s1
InChIKeyVSEIDERHEIWDFJ-SFHVURJKSA-N
MW362.81 g/mol
LogP2.78
Rot. Bonds5

About 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea

1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea (PubChem CID 95982924) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea
PubChem CID95982924
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea
SMILESC[C@](O)(CNC(=O)NCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19ClN2O4/c1-18(23,13-4-7-15-16(8-13)25-11-24-15)10-21-17(22)20-9-12-2-5-14(19)6-3-12/h2-8,23H,9-11H2,1H3,(H2,20,21,22)/t18-/m0/s1
InChIKeyVSEIDERHEIWDFJ-SFHVURJKSA-N
XLogP2.78
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 113197712
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 95982926
1-[(4-chlorophenyl)methyl]-3-[2-hydroxy-2-(4-phenylphenyl)propyl]urea
CID 121085776
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
1-[(4-chlorophenyl)methyl]-3-[2-(4-chlorophenyl)-2-methylpropyl]urea
CID 113213436
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,4-dichlorophenoxy)acetamide
CID 71781908
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 71781897
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea
CID 100676004
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea
CID 100676018

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea?
The IUPAC name of 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea (CID 95982924) is 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea?
The canonical SMILES for 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea is C[C@](O)(CNC(=O)NCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea?
The InChIKey is VSEIDERHEIWDFJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-18(23,13-4-7-15-16(8-13)25-11-24-15)10-21-17(22)20-9-12-2-5-14(19)6-3-12/h2-8,23H,9-11H2,1H3,(H2,20,21,22)/t18-/m0/s1.
What are the key properties of 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea?
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea has a molecular weight of 362.81 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea is sourced from PubChem (CID 95982924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).