1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea

C16H15ClN2O3 — CID 51168538

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C16H15ClN2O3/c1-10-2-4-12(7-13(10)17)19-16(20)18-8-11-3-5-14-15(6-11)22-9-21-14/h2-7H,8-9H2,1H3,(H2,18,19,20)
InChIKeyARQKIZAXPVYDQW-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.70
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea (PubChem CID 51168538) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
PubChem CID51168538
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C16H15ClN2O3/c1-10-2-4-12(7-13(10)17)19-16(20)18-8-11-3-5-14-15(6-11)22-9-21-14/h2-7H,8-9H2,1H3,(H2,18,19,20)
InChIKeyARQKIZAXPVYDQW-UHFFFAOYSA-N
XLogP3.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483
6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide
CID 109157436
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
CID 119049625
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 38205496
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 893486
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113163297
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite
CID 142259772
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-yl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94504177
1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea
CID 86870507

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea (CID 51168538) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is ARQKIZAXPVYDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10-2-4-12(7-13(10)17)19-16(20)18-8-11-3-5-14-15(6-11)22-9-21-14/h2-7H,8-9H2,1H3,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 318.76 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 51168538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).