1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea

C17H20N6O2 — CID 137094490

IUPAC1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea
SMILESCC/N=C1\Nc2cc(NC(=O)NCc3cccnc3OCC)ncc21
InChIInChI=1S/C17H20N6O2/c1-3-18-15-12-10-20-14(8-13(12)22-15)23-17(24)21-9-11-6-5-7-19-16(11)25-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)(H2,20,21,23,24)
InChIKeyQAECIOYKKCTORF-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.39
Rot. Bonds6

About 1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea

1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea (PubChem CID 137094490) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea.

Molecular Properties

Compound Name1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea
PubChem CID137094490
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea
SMILESCC/N=C1\Nc2cc(NC(=O)NCc3cccnc3OCC)ncc21
InChIInChI=1S/C17H20N6O2/c1-3-18-15-12-10-20-14(8-13(12)22-15)23-17(24)21-9-11-6-5-7-19-16(11)25-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)(H2,20,21,23,24)
InChIKeyQAECIOYKKCTORF-UHFFFAOYSA-N
XLogP2.39
TPSA100.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2-ethoxy-3-pyridinyl)methyl]-3-pyridin-3-ylurea
CID 47159517
1-[(2-ethoxy-3-pyridinyl)methyl]-3-pentan-3-ylurea
CID 47160556
1-(2-chloro-4-methoxyphenyl)-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 86862849
N-[(2-ethoxy-3-pyridinyl)methyl]-3-methylbut-2-enamide
CID 37488136
3,4,5-triethoxy-N-[(2-ethoxy-3-pyridinyl)methyl]benzamide
CID 30832504
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134006403
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 46583960
cis-(1R,2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 38537729
N-[4-[(2-ethoxy-3-pyridinyl)methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 55743685
N-[(2-ethoxy-3-pyridinyl)methyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 46426796
N-[(2-ethoxy-3-pyridinyl)methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111520352
N-[(2-ethoxy-3-pyridinyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 53184912

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea?
The IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea (CID 137094490) is 1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea.
What is the SMILES notation for 1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea?
The canonical SMILES for 1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea is CC/N=C1\Nc2cc(NC(=O)NCc3cccnc3OCC)ncc21.
What is the InChIKey of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea?
The InChIKey is QAECIOYKKCTORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-3-18-15-12-10-20-14(8-13(12)22-15)23-17(24)21-9-11-6-5-7-19-16(11)25-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)(H2,20,21,23,24).
What are the key properties of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea?
1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea has a molecular weight of 340.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-3-pyridinyl)methyl]-3-(8-ethylimino-3,7-diazabicyclo[4.2.0]octa-1,3,5-trien-4-yl)urea is sourced from PubChem (CID 137094490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).