6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine

C19H23N5 — CID 174084884

IUPAC6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
SMILES[H]/N=C/c1c(N)ccc2nc(C(/C=N/C)=C(C)N)c3c(c12)CCCC3
InChIInChI=1S/C19H23N5/c1-11(21)15(10-23-2)19-13-6-4-3-5-12(13)18-14(9-20)16(22)7-8-17(18)24-19/h7-10,20H,3-6,21-22H2,1-2H3/b15-11?,20-9+,23-10+
InChIKeyHIBVPFKPPUVTBR-OJKJDUOISA-N
MW321.43 g/mol
LogP3.08
Rot. Bonds3

About 6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine

6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine (PubChem CID 174084884) has the molecular formula C19H23N5 and a molecular weight of 321.43 g/mol. Its IUPAC name is 6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine.

Molecular Properties

Compound Name6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
PubChem CID174084884
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC Name6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
SMILES[H]/N=C/c1c(N)ccc2nc(C(/C=N/C)=C(C)N)c3c(c12)CCCC3
InChIInChI=1S/C19H23N5/c1-11(21)15(10-23-2)19-13-6-4-3-5-12(13)18-14(9-20)16(22)7-8-17(18)24-19/h7-10,20H,3-6,21-22H2,1-2H3/b15-11?,20-9+,23-10+
InChIKeyHIBVPFKPPUVTBR-OJKJDUOISA-N
XLogP3.08
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine?
The IUPAC name of 6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine (CID 174084884) is 6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine.
What is the SMILES notation for 6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine?
The canonical SMILES for 6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine is [H]/N=C/c1c(N)ccc2nc(C(/C=N/C)=C(C)N)c3c(c12)CCCC3.
What is the InChIKey of 6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine?
The InChIKey is HIBVPFKPPUVTBR-OJKJDUOISA-N. The full InChI is InChI=1S/C19H23N5/c1-11(21)15(10-23-2)19-13-6-4-3-5-12(13)18-14(9-20)16(22)7-8-17(18)24-19/h7-10,20H,3-6,21-22H2,1-2H3/b15-11?,20-9+,23-10+.
What are the key properties of 6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine?
6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine has a molecular weight of 321.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine is sourced from PubChem (CID 174084884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).