9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide

C21H15N5 — CID 142938444

IUPAC9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide
SMILES[H]/N=C(\N=N\[H])c1ccc2c(c1)c1ccccc1n2Cc1ccc(C#N)cc1
InChIInChI=1S/C21H15N5/c22-12-14-5-7-15(8-6-14)13-26-19-4-2-1-3-17(19)18-11-16(21(23)25-24)9-10-20(18)26/h1-11,23-24H,13H2/b23-21-,25-24+
InChIKeyAJKNHUXSEYTELV-DIQLGICBSA-N
MW337.39 g/mol
LogP5.07
Rot. Bonds3

About 9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide

9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide (PubChem CID 142938444) has the molecular formula C21H15N5 and a molecular weight of 337.39 g/mol. Its IUPAC name is 9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide.

Molecular Properties

Compound Name9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide
PubChem CID142938444
Molecular FormulaC21H15N5
Molecular Weight337.39 g/mol
Exact Mass337.13
IUPAC Name9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide
SMILES[H]/N=C(\N=N\[H])c1ccc2c(c1)c1ccccc1n2Cc1ccc(C#N)cc1
InChIInChI=1S/C21H15N5/c22-12-14-5-7-15(8-6-14)13-26-19-4-2-1-3-17(19)18-11-16(21(23)25-24)9-10-20(18)26/h1-11,23-24H,13H2/b23-21-,25-24+
InChIKeyAJKNHUXSEYTELV-DIQLGICBSA-N
XLogP5.07
TPSA88.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-N-iminocarbazole-3-carboximidamide
CID 142911388
9-[[4-(4-ethoxyphenyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide
CID 163863733
9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide
CID 142223631
N-imino-9-(naphthalen-1-ylmethyl)carbazole-3-carboximidamide
CID 142223642
(2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid
CID 142938369
(2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid;methanol
CID 142938368
N-hydrazinylidene-9-[[4-(1-hydroxyethenyl)phenyl]methyl]carbazole-3-carboximidamide
CID 142938962
9-[[4-(2-cyanophenyl)phenyl]methyl]carbazole-3-carboximidamide;hydrazine
CID 142938358
N-iminoethanimidamide;9-[(4-methylphenyl)methyl]carbazole
CID 143165525
4-[[3-(2H-tetrazol-5-yl)carbazol-9-yl]methyl]benzonitrile
CID 57457097
9-[(3-chlorophenyl)methyl]carbazole-3-carboximidamide
CID 142911101
9-[(2-chlorophenyl)methyl]-N-hydrazinylidenecarbazole-3-carboximidamide
CID 142223725

Frequently Asked Questions

What is the IUPAC name of 9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide?
The IUPAC name of 9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide (CID 142938444) is 9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide.
What is the SMILES notation for 9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide?
The canonical SMILES for 9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide is [H]/N=C(\N=N\[H])c1ccc2c(c1)c1ccccc1n2Cc1ccc(C#N)cc1.
What is the InChIKey of 9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide?
The InChIKey is AJKNHUXSEYTELV-DIQLGICBSA-N. The full InChI is InChI=1S/C21H15N5/c22-12-14-5-7-15(8-6-14)13-26-19-4-2-1-3-17(19)18-11-16(21(23)25-24)9-10-20(18)26/h1-11,23-24H,13H2/b23-21-,25-24+.
What are the key properties of 9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide?
9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide has a molecular weight of 337.39 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide is sourced from PubChem (CID 142938444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).