1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea

C22H27N3O5 — CID 42723901

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H27N3O5/c1-27-19-5-3-2-4-18(19)23-22(26)25(9-8-24-10-12-28-13-11-24)15-17-6-7-20-21(14-17)30-16-29-20/h2-7,14H,8-13,15-16H2,1H3,(H,23,26)
InChIKeyALQKWQZBCMHTLK-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.79
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 42723901) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID42723901
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H27N3O5/c1-27-19-5-3-2-4-18(19)23-22(26)25(9-8-24-10-12-28-13-11-24)15-17-6-7-20-21(14-17)30-16-29-20/h2-7,14H,8-13,15-16H2,1H3,(H,23,26)
InChIKeyALQKWQZBCMHTLK-UHFFFAOYSA-N
XLogP2.79
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42706419
1-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42695927
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42724305
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea
CID 42701726
1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 42696198
2-[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 42858013
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 42723877
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 42723895
N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3457806
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea
CID 42723892
3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42697904
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 4059568

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea (CID 42723901) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea is COc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is ALQKWQZBCMHTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-27-19-5-3-2-4-18(19)23-22(26)25(9-8-24-10-12-28-13-11-24)15-17-6-7-20-21(14-17)30-16-29-20/h2-7,14H,8-13,15-16H2,1H3,(H,23,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 413.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 42723901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).