N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide

C22H16Cl3N5 — CID 171793911

IUPACN'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide
SMILESN#Cc1cc(Nc2cc(CC/N=C/N)c3[nH]c4cc(Cl)c(Cl)cc4c3c2)ccc1Cl
InChIInChI=1S/C22H16Cl3N5/c23-18-2-1-14(6-13(18)10-26)29-15-5-12(3-4-28-11-27)22-17(7-15)16-8-19(24)20(25)9-21(16)30-22/h1-2,5-9,11,29-30H,3-4H2,(H2,27,28)
InChIKeyNIVGPORRRDQNNZ-UHFFFAOYSA-N
MW456.76 g/mol
LogP6.43
Rot. Bonds5

About N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide

N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide (PubChem CID 171793911) has the molecular formula C22H16Cl3N5 and a molecular weight of 456.76 g/mol. Its IUPAC name is N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide.

Molecular Properties

Compound NameN'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide
PubChem CID171793911
Molecular FormulaC22H16Cl3N5
Molecular Weight456.76 g/mol
Exact Mass455.05
IUPAC NameN'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide
SMILESN#Cc1cc(Nc2cc(CC/N=C/N)c3[nH]c4cc(Cl)c(Cl)cc4c3c2)ccc1Cl
InChIInChI=1S/C22H16Cl3N5/c23-18-2-1-14(6-13(18)10-26)29-15-5-12(3-4-28-11-27)22-17(7-15)16-8-19(24)20(25)9-21(16)30-22/h1-2,5-9,11,29-30H,3-4H2,(H2,27,28)
InChIKeyNIVGPORRRDQNNZ-UHFFFAOYSA-N
XLogP6.43
TPSA89.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N'-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]methanimidamide
CID 171793856
N'-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9H-carbazol-1-yl]ethyl]methanimidamide
CID 171794080
N'-[2-[6-chloro-3-(4-methylanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;N-methylhydroxylamine
CID 171793390
1-(2-aminoethyl)-N-(3,4-dichlorophenyl)-6-methyl-9H-carbazol-3-amine
CID 174337362
6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine
CID 171793962
2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane
CID 171793421
2-[2-[6-chloro-3-(1H-pyrazol-4-ylamino)-9H-carbazol-1-yl]ethyl]guanidine
CID 171793695
N'-[3-[(3-anilino-6-chloro-9H-carbazol-1-yl)oxy]propyl]methanimidamide;methanamine
CID 171793415
1-bromo-6-chloro-N-(3,4-dichlorophenyl)-9H-carbazol-3-amine
CID 171794110
1-(2-aminoethyl)-N-(2-chloro-4-methylphenyl)-9H-carbazol-3-amine
CID 171793556
2-[2-[(6,7-dichloro-9H-carbazol-3-yl)amino]ethyl]guanidine;ethane
CID 171793330
3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide
CID 171793383

Frequently Asked Questions

What is the IUPAC name of N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide?
The IUPAC name of N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide (CID 171793911) is N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide.
What is the SMILES notation for N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide?
The canonical SMILES for N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide is N#Cc1cc(Nc2cc(CC/N=C/N)c3[nH]c4cc(Cl)c(Cl)cc4c3c2)ccc1Cl.
What is the InChIKey of N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide?
The InChIKey is NIVGPORRRDQNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N5/c23-18-2-1-14(6-13(18)10-26)29-15-5-12(3-4-28-11-27)22-17(7-15)16-8-19(24)20(25)9-21(16)30-22/h1-2,5-9,11,29-30H,3-4H2,(H2,27,28).
What are the key properties of N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide?
N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide has a molecular weight of 456.76 g/mol, XLogP of 6.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide is sourced from PubChem (CID 171793911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).