6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide

C23H21Cl3N6 — CID 171793433

IUPAC6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide
SMILESCNCCc1cc(Nc2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12.N#C/N=C/N
InChIInChI=1S/C21H18Cl3N3.C2H3N3/c1-25-7-6-12-8-15(26-14-3-4-18(23)19(24)11-14)10-17-16-9-13(22)2-5-20(16)27-21(12)17;3-1-5-2-4/h2-5,8-11,25-27H,6-7H2,1H3;1H,(H2,3,5)
InChIKeySVSWHOJFMRXSIM-UHFFFAOYSA-N
MW487.82 g/mol
LogP6.24
Rot. Bonds5

About 6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide

6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide (PubChem CID 171793433) has the molecular formula C23H21Cl3N6 and a molecular weight of 487.82 g/mol. Its IUPAC name is 6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide.

Molecular Properties

Compound Name6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide
PubChem CID171793433
Molecular FormulaC23H21Cl3N6
Molecular Weight487.82 g/mol
Exact Mass486.09
IUPAC Name6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide
SMILESCNCCc1cc(Nc2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12.N#C/N=C/N
InChIInChI=1S/C21H18Cl3N3.C2H3N3/c1-25-7-6-12-8-15(26-14-3-4-18(23)19(24)11-14)10-17-16-9-13(22)2-5-20(16)27-21(12)17;3-1-5-2-4/h2-5,8-11,25-27H,6-7H2,1H3;1H,(H2,3,5)
InChIKeySVSWHOJFMRXSIM-UHFFFAOYSA-N
XLogP6.24
TPSA102.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide?
The IUPAC name of 6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide (CID 171793433) is 6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide.
What is the SMILES notation for 6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide?
The canonical SMILES for 6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide is CNCCc1cc(Nc2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12.N#C/N=C/N.
What is the InChIKey of 6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide?
The InChIKey is SVSWHOJFMRXSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N3.C2H3N3/c1-25-7-6-12-8-15(26-14-3-4-18(23)19(24)11-14)10-17-16-9-13(22)2-5-20(16)27-21(12)17;3-1-5-2-4/h2-5,8-11,25-27H,6-7H2,1H3;1H,(H2,3,5).
What are the key properties of 6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide?
6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide has a molecular weight of 487.82 g/mol, XLogP of 6.24, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,4-dichlorophenyl)-1-[2-(methylamino)ethyl]-9H-carbazol-3-amine;N'-cyanomethanimidamide is sourced from PubChem (CID 171793433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).