4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid

C18H19Cl2N3O2 — CID 146197888

IUPAC4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid
SMILESCCN(C)/C=N/c1cc(Cl)c(Nc2ccc(C(=O)O)cc2C)cc1Cl
InChIInChI=1S/C18H19Cl2N3O2/c1-4-23(3)10-21-16-8-14(20)17(9-13(16)19)22-15-6-5-12(18(24)25)7-11(15)2/h5-10,22H,4H2,1-3H3,(H,24,25)/b21-10+
InChIKeyRWCOFBIMENRPMO-UFFVCSGVSA-N
MW380.28 g/mol
LogP5.36
Rot. Bonds6

About 4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid

4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid (PubChem CID 146197888) has the molecular formula C18H19Cl2N3O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is 4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid
PubChem CID146197888
Molecular FormulaC18H19Cl2N3O2
Molecular Weight380.28 g/mol
Exact Mass379.09
IUPAC Name4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid
SMILESCCN(C)/C=N/c1cc(Cl)c(Nc2ccc(C(=O)O)cc2C)cc1Cl
InChIInChI=1S/C18H19Cl2N3O2/c1-4-23(3)10-21-16-8-14(20)17(9-13(16)19)22-15-6-5-12(18(24)25)7-11(15)2/h5-10,22H,4H2,1-3H3,(H,24,25)/b21-10+
InChIKeyRWCOFBIMENRPMO-UFFVCSGVSA-N
XLogP5.36
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.28
LogP ≤ 55.36
H-Bond Donors ≤ 52
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'-[2,5-dichloro-4-(2,5-dimethylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197650
N'-[5-chloro-4-(4-methoxyanilino)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197725
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
4-(2,6-dichloroanilino)-3-methylbenzoic acid
CID 65498818
N'-(4-benzoyl-2,5-dimethylphenyl)-N-ethyl-N-methylmethanimidamide;hypochlorous acid
CID 118310253
2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325361
4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid
CID 104728053
3-methyl-4-(2-propylanilino)benzoic acid
CID 63537008
N'-[4-(2-bromoanilino)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197869
(3,4-dichlorophenyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325189
tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate
CID 167445132
N'-[2,5-dimethyl-4-[4-(trifluoromethoxy)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197813

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid?
The IUPAC name of 4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid (CID 146197888) is 4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid?
The canonical SMILES for 4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid is CCN(C)/C=N/c1cc(Cl)c(Nc2ccc(C(=O)O)cc2C)cc1Cl.
What is the InChIKey of 4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid?
The InChIKey is RWCOFBIMENRPMO-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2/c1-4-23(3)10-21-16-8-14(20)17(9-13(16)19)22-15-6-5-12(18(24)25)7-11(15)2/h5-10,22H,4H2,1-3H3,(H,24,25)/b21-10+.
What are the key properties of 4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid?
4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid has a molecular weight of 380.28 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid is sourced from PubChem (CID 146197888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).