2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine

C21H19Cl2N5 — CID 171793368

IUPAC2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine
SMILESCc1ccc(Nc2cc(CN=C(N)N)c3[nH]c4ccc(Cl)cc4c3c2)cc1Cl
InChIInChI=1S/C21H19Cl2N5/c1-11-2-4-14(9-18(11)23)27-15-6-12(10-26-21(24)25)20-17(8-15)16-7-13(22)3-5-19(16)28-20/h2-9,27-28H,10H2,1H3,(H4,24,25,26)
InChIKeyUFPKHRKPXDXGIR-UHFFFAOYSA-N
MW412.32 g/mol
LogP5.45
Rot. Bonds4

About 2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine

2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine (PubChem CID 171793368) has the molecular formula C21H19Cl2N5 and a molecular weight of 412.32 g/mol. Its IUPAC name is 2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine
PubChem CID171793368
Molecular FormulaC21H19Cl2N5
Molecular Weight412.32 g/mol
Exact Mass411.10
IUPAC Name2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine
SMILESCc1ccc(Nc2cc(CN=C(N)N)c3[nH]c4ccc(Cl)cc4c3c2)cc1Cl
InChIInChI=1S/C21H19Cl2N5/c1-11-2-4-14(9-18(11)23)27-15-6-12(10-26-21(24)25)20-17(8-15)16-7-13(22)3-5-19(16)28-20/h2-9,27-28H,10H2,1H3,(H4,24,25,26)
InChIKeyUFPKHRKPXDXGIR-UHFFFAOYSA-N
XLogP5.45
TPSA92.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-chloro-3-(4-methylanilino)-9H-carbazol-1-yl]acetamide
CID 171793226
2-[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]acetamide
CID 171794132
2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane
CID 171793421
1-(2-aminoethyl)-N-(3,4-dichlorophenyl)-6-methyl-9H-carbazol-3-amine
CID 174337362
2-[2-[6-chloro-3-(1H-pyrazol-4-ylamino)-9H-carbazol-1-yl]ethyl]guanidine
CID 171793695
N'-[2-[6-chloro-3-(4-methylanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;N-methylhydroxylamine
CID 171793390
1-[2-[6-chloro-3-(1H-pyrazol-5-ylamino)-9H-carbazol-1-yl]ethyl]-2-methylguanidine
CID 171793896
1-bromo-6-chloro-N-(3,4-dichlorophenyl)-9H-carbazol-3-amine
CID 171794110
1-(2-aminoethyl)-6-chloro-N-(1H-pyrazol-5-yl)-9H-carbazol-3-amine
CID 171793594
1-(2-aminoethyl)-6-chloro-N-(4,5-dichloro-2-pyridinyl)-9H-carbazol-3-amine
CID 171793183
1-(2-aminoethoxy)-6-chloro-N-(4-chlorophenyl)-9H-carbazol-3-amine
CID 171793946
N'-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9H-carbazol-1-yl]ethyl]methanimidamide
CID 171794080

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine?
The IUPAC name of 2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine (CID 171793368) is 2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine.
What is the SMILES notation for 2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine?
The canonical SMILES for 2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine is Cc1ccc(Nc2cc(CN=C(N)N)c3[nH]c4ccc(Cl)cc4c3c2)cc1Cl.
What is the InChIKey of 2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine?
The InChIKey is UFPKHRKPXDXGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5/c1-11-2-4-14(9-18(11)23)27-15-6-12(10-26-21(24)25)20-17(8-15)16-7-13(22)3-5-19(16)28-20/h2-9,27-28H,10H2,1H3,(H4,24,25,26).
What are the key properties of 2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine?
2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine has a molecular weight of 412.32 g/mol, XLogP of 5.45, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine is sourced from PubChem (CID 171793368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).