1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea

C24H21ClN2O5 — CID 46286242

IUPAC1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1cccc(Cl)c1)NC(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21ClN2O5/c25-17-2-1-3-18(12-17)26-24(28)27-19(8-15-4-6-20-22(10-15)31-13-29-20)9-16-5-7-21-23(11-16)32-14-30-21/h1-7,10-12,19H,8-9,13-14H2,(H2,26,27,28)
InChIKeyUCFVEPHDQAIQTK-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.77
Rot. Bonds6

About 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea

1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea (PubChem CID 46286242) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea
PubChem CID46286242
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1cccc(Cl)c1)NC(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21ClN2O5/c25-17-2-1-3-18(12-17)26-24(28)27-19(8-15-4-6-20-22(10-15)31-13-29-20)9-16-5-7-21-23(11-16)32-14-30-21/h1-7,10-12,19H,8-9,13-14H2,(H2,26,27,28)
InChIKeyUCFVEPHDQAIQTK-UHFFFAOYSA-N
XLogP4.77
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-phenylurea
CID 46286179
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286178
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea
CID 92865359
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)pyridine-2-carboxamide
CID 109212459
1,3-benzodioxol-5-yl N-(3-chlorophenyl)carbamate
CID 127552969
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
CID 92865381
N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide
CID 113217399

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea (CID 46286242) is 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea is O=C(Nc1cccc(Cl)c1)NC(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea?
The InChIKey is UCFVEPHDQAIQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c25-17-2-1-3-18(12-17)26-24(28)27-19(8-15-4-6-20-22(10-15)31-13-29-20)9-16-5-7-21-23(11-16)32-14-30-21/h1-7,10-12,19H,8-9,13-14H2,(H2,26,27,28).
What are the key properties of 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea?
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea has a molecular weight of 452.89 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 46286242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).