2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride

C18H21ClN3O4- — CID 22039403

IUPAC2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(OC)c(OC)cc2C)cc1
InChIInChI=1S/C18H21N3O4.ClH/c1-10-8-14(24-2)15(25-3)9-13(10)16(18(22)23)21-12-6-4-11(5-7-12)17(19)20;/h4-9,16,21H,1-3H3,(H3,19,20)(H,22,23);1H/p-1
InChIKeyWTMQYMRGGNXHMK-UHFFFAOYSA-M
MW378.84 g/mol
LogP1.62
Rot. Bonds7

About 2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride

2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride (PubChem CID 22039403) has the molecular formula C18H21ClN3O4- and a molecular weight of 378.84 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
PubChem CID22039403
Molecular FormulaC18H21ClN3O4-
Molecular Weight378.84 g/mol
Exact Mass378.12
IUPAC Name2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(OC)c(OC)cc2C)cc1
InChIInChI=1S/C18H21N3O4.ClH/c1-10-8-14(24-2)15(25-3)9-13(10)16(18(22)23)21-12-6-4-11(5-7-12)17(19)20;/h4-9,16,21H,1-3H3,(H3,19,20)(H,22,23);1H/p-1
InChIKeyWTMQYMRGGNXHMK-UHFFFAOYSA-M
XLogP1.62
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 51.62
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'}

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Related Compounds

2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride
CID 22039102
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride
CID 22039748
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid
CID 142650023
(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride
CID 70003228
2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
CID 22039590
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride
CID 22038770
4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495477
(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 70004631
(2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 57299372
2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
CID 22039146

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride (CID 22039403) is 2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(OC)c(OC)cc2C)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride?
The InChIKey is WTMQYMRGGNXHMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N3O4.ClH/c1-10-8-14(24-2)15(25-3)9-13(10)16(18(22)23)21-12-6-4-11(5-7-12)17(19)20;/h4-9,16,21H,1-3H3,(H3,19,20)(H,22,23);1H/p-1.
What are the key properties of 2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride?
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride has a molecular weight of 378.84 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride is sourced from PubChem (CID 22039403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).