1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate

C17H15N3O5 — CID 23373197

IUPAC1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate
SMILESCOc1cccc(NC(=O)NN=c2c(=O)c3ccccc3c2=O)c1.O
InChIInChI=1S/C17H13N3O4.H2O/c1-24-11-6-4-5-10(9-11)18-17(23)20-19-14-15(21)12-7-2-3-8-13(12)16(14)22;/h2-9H,1H3,(H2,18,20,23);1H2
InChIKeyGJWURQNPKZRVLC-UHFFFAOYSA-N
MW341.32 g/mol
LogP0.26
Rot. Bonds3

About 1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate

1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate (PubChem CID 23373197) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate.

Molecular Properties

Compound Name1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate
PubChem CID23373197
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate
SMILESCOc1cccc(NC(=O)NN=c2c(=O)c3ccccc3c2=O)c1.O
InChIInChI=1S/C17H13N3O4.H2O/c1-24-11-6-4-5-10(9-11)18-17(23)20-19-14-15(21)12-7-2-3-8-13(12)16(14)22;/h2-9H,1H3,(H2,18,20,23);1H2
InChIKeyGJWURQNPKZRVLC-UHFFFAOYSA-N
XLogP0.26
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea
CID 23373198
1-(2-chloro-5-methoxyphenyl)-3-[(1,3-dioxoinden-2-ylidene)amino]urea
CID 23373161
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
N-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]acetamide
CID 6467465
N-[(5-methoxy-1,3-dioxoinden-2-ylidene)amino]pyridine-4-carboxamide
CID 67710095
1-cyano-3-(3-methoxyphenyl)urea
CID 22351200
methane;N-(3-methoxyphenyl)acetamide
CID 161026095
1-(3,5-dihydroxyphenyl)-3-(3-methoxyphenyl)urea
CID 108895444
1-(2,4-difluorophenyl)-3-[(1,3-dioxoinden-2-ylidene)amino]urea
CID 23373153
1-(3,4-diaminophenyl)-3-(3-methoxyphenyl)urea
CID 155694037
1-(3-methoxyphenyl)-3-pyrimidin-2-ylurea
CID 108869136
4-[(3-methoxyphenyl)carbamoylamino]benzoic acid
CID 4286151

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate?
The IUPAC name of 1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate (CID 23373197) is 1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate.
What is the SMILES notation for 1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate?
The canonical SMILES for 1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate is COc1cccc(NC(=O)NN=c2c(=O)c3ccccc3c2=O)c1.O.
What is the InChIKey of 1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate?
The InChIKey is GJWURQNPKZRVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4.H2O/c1-24-11-6-4-5-10(9-11)18-17(23)20-19-14-15(21)12-7-2-3-8-13(12)16(14)22;/h2-9H,1H3,(H2,18,20,23);1H2.
What are the key properties of 1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate?
1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate has a molecular weight of 341.32 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dioxoinden-2-ylidene)amino]-3-(3-methoxyphenyl)urea;hydrate is sourced from PubChem (CID 23373197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).