6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine

C21H21N5 — CID 142445238

IUPAC6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
SMILES[H]/N=C/c1ccc(-c2nc3ccc(N)c(/C=N/[H])c3c3c2CCCC3)cc1N
InChIInChI=1S/C21H21N5/c22-10-13-6-5-12(9-18(13)25)21-15-4-2-1-3-14(15)20-16(11-23)17(24)7-8-19(20)26-21/h5-11,22-23H,1-4,24-25H2/b22-10+,23-11+
InChIKeyMBNRAXFLXGJRAF-CZGKVYIXSA-N
MW343.43 g/mol
LogP3.94
Rot. Bonds3

About 6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine

6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine (PubChem CID 142445238) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine.

Molecular Properties

Compound Name6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
PubChem CID142445238
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
SMILES[H]/N=C/c1ccc(-c2nc3ccc(N)c(/C=N/[H])c3c3c2CCCC3)cc1N
InChIInChI=1S/C21H21N5/c22-10-13-6-5-12(9-18(13)25)21-15-4-2-1-3-14(15)20-16(11-23)17(24)7-8-19(20)26-21/h5-11,22-23H,1-4,24-25H2/b22-10+,23-11+
InChIKeyMBNRAXFLXGJRAF-CZGKVYIXSA-N
XLogP3.94
TPSA112.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.94
H-Bond Donors ≤ 54
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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Related Compounds

5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine
CID 162488879
9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine
CID 170223225
6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 142445706
ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate
CID 142445826
2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane
CID 142445744
6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 174084884
1-methanimidoyl-6-[4-(methylamino)piperidin-1-yl]-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 142445734
2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline
CID 142445263
4-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-9-methanimidoyl-2,3-dihydro-1H-cyclopenta[c]quinolin-8-amine
CID 174085157
4-(4-amino-3-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)phenol
CID 142445718
4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol
CID 170221387
2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide
CID 142445921

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine?
The IUPAC name of 6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine (CID 142445238) is 6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine.
What is the SMILES notation for 6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine?
The canonical SMILES for 6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine is [H]/N=C/c1ccc(-c2nc3ccc(N)c(/C=N/[H])c3c3c2CCCC3)cc1N.
What is the InChIKey of 6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine?
The InChIKey is MBNRAXFLXGJRAF-CZGKVYIXSA-N. The full InChI is InChI=1S/C21H21N5/c22-10-13-6-5-12(9-18(13)25)21-15-4-2-1-3-14(15)20-16(11-23)17(24)7-8-19(20)26-21/h5-11,22-23H,1-4,24-25H2/b22-10+,23-11+.
What are the key properties of 6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine?
6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine has a molecular weight of 343.43 g/mol, XLogP of 3.94, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine is sourced from PubChem (CID 142445238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).