1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea

C23H23N3O4 — CID 42725112

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea
SMILESCOc1cccc(NC(=O)N(CCc2ccccn2)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H23N3O4/c1-28-20-7-4-6-19(14-20)25-23(27)26(12-10-18-5-2-3-11-24-18)15-17-8-9-21-22(13-17)30-16-29-21/h2-9,11,13-14H,10,12,15-16H2,1H3,(H,25,27)
InChIKeyQLHTYDLXJOFKDG-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.10
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea (PubChem CID 42725112) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea
PubChem CID42725112
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea
SMILESCOc1cccc(NC(=O)N(CCc2ccccn2)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H23N3O4/c1-28-20-7-4-6-19(14-20)25-23(27)26(12-10-18-5-2-3-11-24-18)15-17-8-9-21-22(13-17)30-16-29-21/h2-9,11,13-14H,10,12,15-16H2,1H3,(H,25,27)
InChIKeyQLHTYDLXJOFKDG-UHFFFAOYSA-N
XLogP4.10
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42725101
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-pyridin-2-ylethyl)butanamide
CID 42724828
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 42723880
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
CID 42702097
1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42704672
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241
N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 6487075
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028758
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide
CID 108998752

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea (CID 42725112) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea is COc1cccc(NC(=O)N(CCc2ccccn2)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea?
The InChIKey is QLHTYDLXJOFKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-28-20-7-4-6-19(14-20)25-23(27)26(12-10-18-5-2-3-11-24-18)15-17-8-9-21-22(13-17)30-16-29-21/h2-9,11,13-14H,10,12,15-16H2,1H3,(H,25,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea has a molecular weight of 405.45 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 42725112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).