4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline

C18H21BCl2N2O2 — CID 54457211

IUPAC4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline
SMILESCCOB(N=C(c1ccccc1Cl)c1cc(Cl)ccc1NC)OCC
InChIInChI=1S/C18H21BCl2N2O2/c1-4-24-19(25-5-2)23-18(14-8-6-7-9-16(14)21)15-12-13(20)10-11-17(15)22-3/h6-12,22H,4-5H2,1-3H3
InChIKeyWZAYNYDTDUROLN-UHFFFAOYSA-N
MW379.10 g/mol
LogP4.93
Rot. Bonds8

About 4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline

4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline (PubChem CID 54457211) has the molecular formula C18H21BCl2N2O2 and a molecular weight of 379.10 g/mol. Its IUPAC name is 4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline.

Molecular Properties

Compound Name4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline
PubChem CID54457211
Molecular FormulaC18H21BCl2N2O2
Molecular Weight379.10 g/mol
Exact Mass378.11
IUPAC Name4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline
SMILESCCOB(N=C(c1ccccc1Cl)c1cc(Cl)ccc1NC)OCC
InChIInChI=1S/C18H21BCl2N2O2/c1-4-24-19(25-5-2)23-18(14-8-6-7-9-16(14)21)15-12-13(20)10-11-17(15)22-3/h6-12,22H,4-5H2,1-3H3
InChIKeyWZAYNYDTDUROLN-UHFFFAOYSA-N
XLogP4.93
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.10
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline
CID 154269566
2-[(E)-N-anilino-C-ethylcarbonimidoyl]-4-chloro-N-methylaniline
CID 58987816
4-chloro-2-[(E)-N-(2,4-dichloroanilino)-C-ethylcarbonimidoyl]-N-methylaniline
CID 58987717
ethyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate
CID 90693030
2,4-dichloro-N-methylaniline
CID 2800935
5-chloro-N-(2-ethoxypropyl)-2-(methylamino)benzamide
CID 113478170
methyl N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-ethylcarbamate
CID 90781958
4-chloro-N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]propylideneamino]benzamide
CID 91609196
4-chloro-N-methyl-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline
CID 58987656
4-chloro-N-methyl-2-[(Z)-C-methyl-N-piperidin-1-ylcarbonimidoyl]aniline
CID 91415552
(E)-N-[(Z)-2-[5-chloro-2-(methylamino)phenyl]pent-2-enyl]-2-[2-(methylamino)phenyl]pent-2-enamide
CID 144880881
2,3-dichloro-N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-methylaniline
CID 90742179

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline?
The IUPAC name of 4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline (CID 54457211) is 4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline.
What is the SMILES notation for 4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline?
The canonical SMILES for 4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline is CCOB(N=C(c1ccccc1Cl)c1cc(Cl)ccc1NC)OCC.
What is the InChIKey of 4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline?
The InChIKey is WZAYNYDTDUROLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BCl2N2O2/c1-4-24-19(25-5-2)23-18(14-8-6-7-9-16(14)21)15-12-13(20)10-11-17(15)22-3/h6-12,22H,4-5H2,1-3H3.
What are the key properties of 4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline?
4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline has a molecular weight of 379.10 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline is sourced from PubChem (CID 54457211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).