4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine

C18H21N3O2 — CID 123654314

IUPAC4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine
SMILESCCOc1ccc2c(c1)C(c1ccnc(NC(C)COC)c1)=N2
InChIInChI=1S/C18H21N3O2/c1-4-23-14-5-6-16-15(10-14)18(21-16)13-7-8-19-17(9-13)20-12(2)11-22-3/h5-10,12H,4,11H2,1-3H3,(H,19,20)
InChIKeyKEHUSWVGHQMASS-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.41
Rot. Bonds7

About 4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine

4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine (PubChem CID 123654314) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine
PubChem CID123654314
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine
SMILESCCOc1ccc2c(c1)C(c1ccnc(NC(C)COC)c1)=N2
InChIInChI=1S/C18H21N3O2/c1-4-23-14-5-6-16-15(10-14)18(21-16)13-7-8-19-17(9-13)20-12(2)11-22-3/h5-10,12H,4,11H2,1-3H3,(H,19,20)
InChIKeyKEHUSWVGHQMASS-UHFFFAOYSA-N
XLogP3.41
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine with MolForge

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Related Compounds

4-(2-chloro-4-pyridinyl)-N-(1-methoxypropan-2-yl)pyridin-2-amine
CID 86610350
N-(1-methoxypropan-2-yl)-4-(2-methylsulfinylpyrimidin-4-yl)pyridin-2-amine
CID 58808796
4-(ethylsulfanylmethyl)-N-(1-methoxypropan-2-yl)pyridin-2-amine
CID 115922633
2-N-ethyl-4-N-(1-methoxypropan-2-yl)pyrimidine-2,4-diamine
CID 80786237
7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135471040
N-(4-methoxybutan-2-yl)-4-methylpyridin-2-amine
CID 64604062
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135515843
6-fluoro-N-(1-methoxypropan-2-yl)pyrimidin-4-amine
CID 115416424
N-(1-methoxypropan-2-yl)-6-propan-2-ylpyrimidin-4-amine
CID 61242089
6-hydrazinyl-N-(1-methoxypropan-2-yl)pyrimidin-4-amine
CID 80932214
4-(1-methoxypropan-2-ylamino)-N-methylpyridine-2-carboxamide
CID 43395783
4-[(4-ethoxyphenoxy)methyl]-N-methylpyridin-2-amine
CID 62464065

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine?
The IUPAC name of 4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine (CID 123654314) is 4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine.
What is the SMILES notation for 4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine?
The canonical SMILES for 4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine is CCOc1ccc2c(c1)C(c1ccnc(NC(C)COC)c1)=N2.
What is the InChIKey of 4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine?
The InChIKey is KEHUSWVGHQMASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-4-23-14-5-6-16-15(10-14)18(21-16)13-7-8-19-17(9-13)20-12(2)11-22-3/h5-10,12H,4,11H2,1-3H3,(H,19,20).
What are the key properties of 4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine?
4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine has a molecular weight of 311.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)-N-(1-methoxypropan-2-yl)pyridin-2-amine is sourced from PubChem (CID 123654314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).