N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide

C21H16Cl3FN4 — CID 171793872

IUPACN'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide
SMILESN/C=N/CCc1cc(Nc2cc(F)c(Cl)cc2Cl)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C21H16Cl3FN4/c22-12-1-2-19-14(6-12)15-7-13(5-11(21(15)29-19)3-4-27-10-26)28-20-9-18(25)16(23)8-17(20)24/h1-2,5-10,28-29H,3-4H2,(H2,26,27)
InChIKeyIRGFMVCHIUBQKD-UHFFFAOYSA-N
MW449.74 g/mol
LogP6.69
Rot. Bonds5

About N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide

N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide (PubChem CID 171793872) has the molecular formula C21H16Cl3FN4 and a molecular weight of 449.74 g/mol. Its IUPAC name is N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide.

Molecular Properties

Compound NameN'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide
PubChem CID171793872
Molecular FormulaC21H16Cl3FN4
Molecular Weight449.74 g/mol
Exact Mass448.04
IUPAC NameN'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide
SMILESN/C=N/CCc1cc(Nc2cc(F)c(Cl)cc2Cl)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C21H16Cl3FN4/c22-12-1-2-19-14(6-12)15-7-13(5-11(21(15)29-19)3-4-27-10-26)28-20-9-18(25)16(23)8-17(20)24/h1-2,5-10,28-29H,3-4H2,(H2,26,27)
InChIKeyIRGFMVCHIUBQKD-UHFFFAOYSA-N
XLogP6.69
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.74
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide?
The IUPAC name of N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide (CID 171793872) is N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide.
What is the SMILES notation for N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide?
The canonical SMILES for N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide is N/C=N/CCc1cc(Nc2cc(F)c(Cl)cc2Cl)cc2c1[nH]c1ccc(Cl)cc12.
What is the InChIKey of N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide?
The InChIKey is IRGFMVCHIUBQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3FN4/c22-12-1-2-19-14(6-12)15-7-13(5-11(21(15)29-19)3-4-27-10-26)28-20-9-18(25)16(23)8-17(20)24/h1-2,5-10,28-29H,3-4H2,(H2,26,27).
What are the key properties of N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide?
N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide has a molecular weight of 449.74 g/mol, XLogP of 6.69, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]methanimidamide is sourced from PubChem (CID 171793872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).