1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea

C17H18N4O — CID 4016774

IUPAC1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea
SMILESCCN(CC)C(=O)Nc1cc2ncccc2c2cccnc12
InChIInChI=1S/C17H18N4O/c1-3-21(4-2)17(22)20-15-11-14-12(7-5-9-18-14)13-8-6-10-19-16(13)15/h5-11H,3-4H2,1-2H3,(H,20,22)
InChIKeyKBFXJPTYBFELTG-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.66
Rot. Bonds3

About 1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea

1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea (PubChem CID 4016774) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea.

Molecular Properties

Compound Name1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea
PubChem CID4016774
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea
SMILESCCN(CC)C(=O)Nc1cc2ncccc2c2cccnc12
InChIInChI=1S/C17H18N4O/c1-3-21(4-2)17(22)20-15-11-14-12(7-5-9-18-14)13-8-6-10-19-16(13)15/h5-11H,3-4H2,1-2H3,(H,20,22)
InChIKeyKBFXJPTYBFELTG-UHFFFAOYSA-N
XLogP3.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.66
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

3-[8-(difluoromethoxy)quinolin-5-yl]-1,1-diethylurea
CID 60554221
3-(8-chloroquinolin-5-yl)-1-[2-(diethylamino)ethyl]-1-ethylurea
CID 118763585
3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea
CID 3432209
4-(diethylamino)-N-quinolin-5-ylbenzamide
CID 112767915
(5-chloroquinolin-8-yl) N,N-diethylcarbamate
CID 712597
3-[[ethyl(2-hydroxyethyl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 113447891
3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid
CID 104743381
2-[ethyl(quinoline-6-carbonyl)amino]acetic acid
CID 62849704
[2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate
CID 43039225
1-ethyl-1-[(2R)-2-hydroxypropyl]-3-(2-methoxy-3-pyridinyl)urea
CID 94780378
1,1-diethyl-3-(1-ethylindol-3-yl)urea
CID 40519589
(2-pyridin-2-ylquinolin-4-yl) N,N-diethylcarbamate
CID 54457262

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea?
The IUPAC name of 1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea (CID 4016774) is 1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea.
What is the SMILES notation for 1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea?
The canonical SMILES for 1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea is CCN(CC)C(=O)Nc1cc2ncccc2c2cccnc12.
What is the InChIKey of 1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea?
The InChIKey is KBFXJPTYBFELTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-3-21(4-2)17(22)20-15-11-14-12(7-5-9-18-14)13-8-6-10-19-16(13)15/h5-11H,3-4H2,1-2H3,(H,20,22).
What are the key properties of 1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea?
1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea has a molecular weight of 294.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(4,7-phenanthrolin-5-yl)urea is sourced from PubChem (CID 4016774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).