2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride

C19H20Cl3N4O4- — CID 22039338

IUPAC2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(Cl)cc(Cl)c2OCC(=O)N(C)C)cc1
InChIInChI=1S/C19H20Cl2N4O4.ClH/c1-25(2)15(26)9-29-17-13(7-11(20)8-14(17)21)16(19(27)28)24-12-5-3-10(4-6-12)18(22)23;/h3-8,16,24H,9H2,1-2H3,(H3,22,23)(H,27,28);1H/p-1
InChIKeyPTQXRKARWJQOGY-UHFFFAOYSA-M
MW474.75 g/mol
LogP2.07
Rot. Bonds8

About 2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride

2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride (PubChem CID 22039338) has the molecular formula C19H20Cl3N4O4- and a molecular weight of 474.75 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride
PubChem CID22039338
Molecular FormulaC19H20Cl3N4O4-
Molecular Weight474.75 g/mol
Exact Mass473.06
IUPAC Name2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(Cl)cc(Cl)c2OCC(=O)N(C)C)cc1
InChIInChI=1S/C19H20Cl2N4O4.ClH/c1-25(2)15(26)9-29-17-13(7-11(20)8-14(17)21)16(19(27)28)24-12-5-3-10(4-6-12)18(22)23;/h3-8,16,24H,9H2,1-2H3,(H3,22,23)(H,27,28);1H/p-1
InChIKeyPTQXRKARWJQOGY-UHFFFAOYSA-M
XLogP2.07
TPSA131.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.75
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride
CID 22039748
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate
CID 173189522
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride
CID 18407835
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetate;hydrochloride
CID 22039261
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
CID 22039656
2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride
CID 22039102
2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
CID 22039590
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-yl-2-oxoethoxy)-3-propylphenyl]acetate;hydrochloride
CID 22039974
2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
CID 22038736

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride (CID 22039338) is 2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(Cl)cc(Cl)c2OCC(=O)N(C)C)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride?
The InChIKey is PTQXRKARWJQOGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20Cl2N4O4.ClH/c1-25(2)15(26)9-29-17-13(7-11(20)8-14(17)21)16(19(27)28)24-12-5-3-10(4-6-12)18(22)23;/h3-8,16,24H,9H2,1-2H3,(H3,22,23)(H,27,28);1H/p-1.
What are the key properties of 2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride?
2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride has a molecular weight of 474.75 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride is sourced from PubChem (CID 22039338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).