3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea

C19H22N4O — CID 3432209

IUPAC3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1cc2cccnc2c2cccnc12)C(C)C
InChIInChI=1S/C19H22N4O/c1-12(2)23(13(3)4)19(24)22-16-11-14-7-5-9-20-17(14)15-8-6-10-21-18(15)16/h5-13H,1-4H3,(H,22,24)
InChIKeyUWNQLQHBKIYLNA-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.43
Rot. Bonds3

About 3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea

3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea (PubChem CID 3432209) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea
PubChem CID3432209
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1cc2cccnc2c2cccnc12)C(C)C
InChIInChI=1S/C19H22N4O/c1-12(2)23(13(3)4)19(24)22-16-11-14-7-5-9-20-17(14)15-8-6-10-21-18(15)16/h5-13H,1-4H3,(H,22,24)
InChIKeyUWNQLQHBKIYLNA-UHFFFAOYSA-N
XLogP4.43
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea
CID 3983344
1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylurea
CID 3964137
1-cyclohexa-1,5-dien-1-yl-1-(2-hydroxyethyl)-3-(1,7-phenanthrolin-6-yl)urea
CID 4573339
1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea
CID 4016774
1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea
CID 3883419
2-chloro-N-(6-chloroquinolin-8-yl)propanamide
CID 43696479
6-oxo-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 20704834
8-(2-chloropropanoylamino)quinoline-6-carboxamide
CID 146098722
N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide
CID 171983860
N-[6-[methyl(nitroso)amino]quinolin-8-yl]acetamide
CID 100988323
N-(1,10-phenanthrolin-5-yl)adamantane-1-carboxamide
CID 102048380
ethane;5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoic acid
CID 144761202

Frequently Asked Questions

What is the IUPAC name of 3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea (CID 3432209) is 3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)Nc1cc2cccnc2c2cccnc12)C(C)C.
What is the InChIKey of 3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea?
The InChIKey is UWNQLQHBKIYLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-12(2)23(13(3)4)19(24)22-16-11-14-7-5-9-20-17(14)15-8-6-10-21-18(15)16/h5-13H,1-4H3,(H,22,24).
What are the key properties of 3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea?
3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea has a molecular weight of 322.41 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 3432209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).