1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea

C21H20N4O2 — CID 4573339

IUPAC1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea
SMILESO=C(Nc1cc2cccnc2c2cccnc12)N(CCO)C1=CCCC=C1
InChIInChI=1S/C21H20N4O2/c26-13-12-25(16-7-2-1-3-8-16)21(27)24-18-14-15-6-4-10-22-19(15)17-9-5-11-23-20(17)18/h2,4-11,14,26H,1,3,12-13H2,(H,24,27)
InChIKeySHSNARFVJGNKEZ-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.84
Rot. Bonds4

About 1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea

1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea (PubChem CID 4573339) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea
PubChem CID4573339
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea
SMILESO=C(Nc1cc2cccnc2c2cccnc12)N(CCO)C1=CCCC=C1
InChIInChI=1S/C21H20N4O2/c26-13-12-25(16-7-2-1-3-8-16)21(27)24-18-14-15-6-4-10-22-19(15)17-9-5-11-23-20(17)18/h2,4-11,14,26H,1,3,12-13H2,(H,24,27)
InChIKeySHSNARFVJGNKEZ-UHFFFAOYSA-N
XLogP3.84
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea
CID 3432209
1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylurea
CID 3964137
1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea
CID 3883419
1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea
CID 3983344
1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea
CID 4016774
6-ethyl-N-(2-hydroxyethyl)-N-phenylquinoline-8-carboxamide
CID 175792354
N-(6-chloroquinolin-8-yl)-5-hydroxypentanamide
CID 79199292
azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium)
CID 171460074
N-(6-chloroquinolin-8-yl)-2-(cyclopropylamino)acetamide
CID 60842689
6-oxo-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 20704834
2-N-[2-(dimethylamino)ethyl]-6-N-quinolin-8-ylpyridine-2,6-dicarboxamide
CID 109096405
10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoic acid
CID 68544848

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea (CID 4573339) is 1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea is O=C(Nc1cc2cccnc2c2cccnc12)N(CCO)C1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea?
The InChIKey is SHSNARFVJGNKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c26-13-12-25(16-7-2-1-3-8-16)21(27)24-18-14-15-6-4-10-22-19(15)17-9-5-11-23-20(17)18/h2,4-11,14,26H,1,3,12-13H2,(H,24,27).
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea?
1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea has a molecular weight of 360.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea is sourced from PubChem (CID 4573339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).