N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C16H17N5O — CID 3227231

IUPACN-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCOc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1
InChIInChI=1S/C16H17N5O/c1-2-22-12-6-3-5-11(9-12)19-15-13-7-4-8-14(13)20-16-17-10-18-21(15)16/h3,5-6,9-10,19H,2,4,7-8H2,1H3
InChIKeyMUVOOMVNXUZHCX-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.76
Rot. Bonds4

About N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 3227231) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID3227231
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC NameN-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCOc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1
InChIInChI=1S/C16H17N5O/c1-2-22-12-6-3-5-11(9-12)19-15-13-7-4-8-14(13)20-16-17-10-18-21(15)16/h3,5-6,9-10,19H,2,4,7-8H2,1H3
InChIKeyMUVOOMVNXUZHCX-UHFFFAOYSA-N
XLogP2.76
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 3227231) is N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCOc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1.
What is the InChIKey of N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is MUVOOMVNXUZHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-2-22-12-6-3-5-11(9-12)19-15-13-7-4-8-14(13)20-16-17-10-18-21(15)16/h3,5-6,9-10,19H,2,4,7-8H2,1H3.
What are the key properties of N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 295.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 3227231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).