1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea

C18H18N6O5 — CID 71791069

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea
SMILESCOCCn1nnn(-c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)c1=O
InChIInChI=1S/C18H18N6O5/c1-27-9-8-23-18(26)24(22-21-23)14-5-2-12(3-6-14)19-17(25)20-13-4-7-15-16(10-13)29-11-28-15/h2-7,10H,8-9,11H2,1H3,(H2,19,20,25)
InChIKeyQDBCNIJBYTZJHK-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.45
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea (PubChem CID 71791069) has the molecular formula C18H18N6O5 and a molecular weight of 398.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea
PubChem CID71791069
Molecular FormulaC18H18N6O5
Molecular Weight398.38 g/mol
Exact Mass398.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea
SMILESCOCCn1nnn(-c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)c1=O
InChIInChI=1S/C18H18N6O5/c1-27-9-8-23-18(26)24(22-21-23)14-5-2-12(3-6-14)19-17(25)20-13-4-7-15-16(10-13)29-11-28-15/h2-7,10H,8-9,11H2,1H3,(H2,19,20,25)
InChIKeyQDBCNIJBYTZJHK-UHFFFAOYSA-N
XLogP1.45
TPSA121.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea with MolForge

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Related Compounds

N-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 71791059
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 110288155
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(1,3-benzodioxol-5-yl)-3-[4-(6-methoxypyridazin-3-yl)phenyl]urea
CID 43991227
3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide
CID 71960653
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
1-(1,3-benzodioxol-5-yl)-3-(2-oxo-1,3-dihydroinden-5-yl)urea
CID 164948255
2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide
CID 60646621
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide
CID 42778436
N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175644

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea (CID 71791069) is 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea is COCCn1nnn(-c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea?
The InChIKey is QDBCNIJBYTZJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O5/c1-27-9-8-23-18(26)24(22-21-23)14-5-2-12(3-6-14)19-17(25)20-13-4-7-15-16(10-13)29-11-28-15/h2-7,10H,8-9,11H2,1H3,(H2,19,20,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea has a molecular weight of 398.38 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea is sourced from PubChem (CID 71791069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).