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

C15H14Cl3N3O2 — CID 18407835

IUPAC2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;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
InChIKeyAIAISRFYBXNBIB-UHFFFAOYSA-N
MW374.66 g/mol
LogP3.94
Rot. Bonds5

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

2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride (PubChem CID 18407835) has the molecular formula C15H14Cl3N3O2 and a molecular weight of 374.66 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride
PubChem CID18407835
Molecular FormulaC15H14Cl3N3O2
Molecular Weight374.66 g/mol
Exact Mass373.02
IUPAC Name2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;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
InChIKeyAIAISRFYBXNBIB-UHFFFAOYSA-N
XLogP3.94
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 53.94
H-Bond Donors ≤ 54
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

2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride
CID 22039748
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid
CID 22039489
2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride
CID 68652501
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid
CID 142650023
2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride
CID 22039338
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride (CID 18407835) is 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;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)acetic acid;hydrochloride?
The InChIKey is AIAISRFYBXNBIB-UHFFFAOYSA-N. 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.
What are the key properties of 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride?
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride has a molecular weight of 374.66 g/mol, XLogP of 3.94, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride is sourced from PubChem (CID 18407835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).