1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea

C17H15N5O3 — CID 135329823

IUPAC1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea
SMILESNc1ncc(-c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2)[nH]1
InChIInChI=1S/C17H15N5O3/c18-16-19-8-13(22-16)10-2-1-3-11(6-10)20-17(23)21-12-4-5-14-15(7-12)25-9-24-14/h1-8H,9H2,(H3,18,19,22)(H2,20,21,23)
InChIKeyKJKZOCOFECWIOC-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.03
Rot. Bonds3

About 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea

1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea (PubChem CID 135329823) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea.

Molecular Properties

Compound Name1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea
PubChem CID135329823
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea
SMILESNc1ncc(-c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2)[nH]1
InChIInChI=1S/C17H15N5O3/c18-16-19-8-13(22-16)10-2-1-3-11(6-10)20-17(23)21-12-4-5-14-15(7-12)25-9-24-14/h1-8H,9H2,(H3,18,19,22)(H2,20,21,23)
InChIKeyKJKZOCOFECWIOC-UHFFFAOYSA-N
XLogP3.03
TPSA114.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-methylurea
CID 150557404
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3-cyanophenyl)urea
CID 135329895
1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
CID 86867482
1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea
CID 135329820
1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride
CID 162663456
3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-1-(3,4-dimethylphenyl)-1-phenylurea
CID 135329834
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
CID 121033205
1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991826
N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide
CID 7184740
N-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-ethylhexanamide;hydrochloride
CID 68896503

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea?
The IUPAC name of 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea (CID 135329823) is 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea.
What is the SMILES notation for 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea?
The canonical SMILES for 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea is Nc1ncc(-c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2)[nH]1.
What is the InChIKey of 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea?
The InChIKey is KJKZOCOFECWIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c18-16-19-8-13(22-16)10-2-1-3-11(6-10)20-17(23)21-12-4-5-14-15(7-12)25-9-24-14/h1-8H,9H2,(H3,18,19,22)(H2,20,21,23).
What are the key properties of 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea?
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea has a molecular weight of 337.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 135329823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).