2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride

C15H13Cl3N3O2- — CID 22039748

IUPAC2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C15H13Cl2N3O2.ClH/c16-10-5-9(6-11(17)7-10)13(15(21)22)20-12-3-1-8(2-4-12)14(18)19;/h1-7,13,20H,(H3,18,19)(H,21,22);1H/p-1
InChIKeyAIAISRFYBXNBIB-UHFFFAOYSA-M
MW373.65 g/mol
LogP2.60
Rot. Bonds5

About 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride

2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride (PubChem CID 22039748) has the molecular formula C15H13Cl3N3O2- and a molecular weight of 373.65 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride
PubChem CID22039748
Molecular FormulaC15H13Cl3N3O2-
Molecular Weight373.65 g/mol
Exact Mass372.01
IUPAC Name2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C15H13Cl2N3O2.ClH/c16-10-5-9(6-11(17)7-10)13(15(21)22)20-12-3-1-8(2-4-12)14(18)19;/h1-7,13,20H,(H3,18,19)(H,21,22);1H/p-1
InChIKeyAIAISRFYBXNBIB-UHFFFAOYSA-M
XLogP2.60
TPSA102.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.65
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride
CID 18407835
2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride
CID 22038770
2-(4-carbamimidoylanilino)-2-(3-ethyl-4-phenylphenyl)acetate;hydrochloride
CID 22038922
2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride
CID 22039338
2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride
CID 22040188
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride
CID 22039102
2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
CID 22038736
2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride
CID 22039688

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride (CID 22039748) is 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride?
The InChIKey is AIAISRFYBXNBIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13Cl2N3O2.ClH/c16-10-5-9(6-11(17)7-10)13(15(21)22)20-12-3-1-8(2-4-12)14(18)19;/h1-7,13,20H,(H3,18,19)(H,21,22);1H/p-1.
What are the key properties of 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride?
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride has a molecular weight of 373.65 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride is sourced from PubChem (CID 22039748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).