2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine

C22H20Cl3N5 — CID 171793439

IUPAC2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine
SMILESNC(N)=NCCCc1cc(Nc2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C22H20Cl3N5/c23-13-3-6-20-16(9-13)17-10-15(29-14-4-5-18(24)19(25)11-14)8-12(21(17)30-20)2-1-7-28-22(26)27/h3-6,8-11,29-30H,1-2,7H2,(H4,26,27,28)
InChIKeyRGZMVANYAVQFDL-UHFFFAOYSA-N
MW460.80 g/mol
LogP6.23
Rot. Bonds6

About 2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine

2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine (PubChem CID 171793439) has the molecular formula C22H20Cl3N5 and a molecular weight of 460.80 g/mol. Its IUPAC name is 2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine
PubChem CID171793439
Molecular FormulaC22H20Cl3N5
Molecular Weight460.80 g/mol
Exact Mass459.08
IUPAC Name2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine
SMILESNC(N)=NCCCc1cc(Nc2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C22H20Cl3N5/c23-13-3-6-20-16(9-13)17-10-15(29-14-4-5-18(24)19(25)11-14)8-12(21(17)30-20)2-1-7-28-22(26)27/h3-6,8-11,29-30H,1-2,7H2,(H4,26,27,28)
InChIKeyRGZMVANYAVQFDL-UHFFFAOYSA-N
XLogP6.23
TPSA92.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine?
The IUPAC name of 2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine (CID 171793439) is 2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine is NC(N)=NCCCc1cc(Nc2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12.
What is the InChIKey of 2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine?
The InChIKey is RGZMVANYAVQFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N5/c23-13-3-6-20-16(9-13)17-10-15(29-14-4-5-18(24)19(25)11-14)8-12(21(17)30-20)2-1-7-28-22(26)27/h3-6,8-11,29-30H,1-2,7H2,(H4,26,27,28).
What are the key properties of 2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine?
2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine has a molecular weight of 460.80 g/mol, XLogP of 6.23, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-chloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]propyl]guanidine is sourced from PubChem (CID 171793439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).