2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride

C22H30ClN4O3- — CID 22039423

IUPAC2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CN(CC)CC)cc(OCC)c2)cc1
InChIInChI=1S/C22H30N4O3.ClH/c1-4-26(5-2)14-15-11-17(13-19(12-15)29-6-3)20(22(27)28)25-18-9-7-16(8-10-18)21(23)24;/h7-13,20,25H,4-6,14H2,1-3H3,(H3,23,24)(H,27,28);1H/p-1
InChIKeyAHXLKORENMRPTA-UHFFFAOYSA-M
MW433.96 g/mol
LogP2.54
Rot. Bonds11

About 2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride

2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride (PubChem CID 22039423) has the molecular formula C22H30ClN4O3- and a molecular weight of 433.96 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
PubChem CID22039423
Molecular FormulaC22H30ClN4O3-
Molecular Weight433.96 g/mol
Exact Mass433.20
IUPAC Name2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CN(CC)CC)cc(OCC)c2)cc1
InChIInChI=1S/C22H30N4O3.ClH/c1-4-26(5-2)14-15-11-17(13-19(12-15)29-6-3)20(22(27)28)25-18-9-7-16(8-10-18)21(23)24;/h7-13,20,25H,4-6,14H2,1-3H3,(H3,23,24)(H,27,28);1H/p-1
InChIKeyAHXLKORENMRPTA-UHFFFAOYSA-M
XLogP2.54
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 52.54
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-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
CID 22038736
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]acetate;hydrochloride
CID 22039885
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 22040088
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride
CID 22039309
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride
CID 22039748
2-(4-carbamimidoylanilino)-2-[3-(2-cyclohexylethoxy)-5-ethoxyphenyl]acetic acid
CID 22039576
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride
CID 22039338

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride (CID 22039423) is 2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CN(CC)CC)cc(OCC)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride?
The InChIKey is AHXLKORENMRPTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30N4O3.ClH/c1-4-26(5-2)14-15-11-17(13-19(12-15)29-6-3)20(22(27)28)25-18-9-7-16(8-10-18)21(23)24;/h7-13,20,25H,4-6,14H2,1-3H3,(H3,23,24)(H,27,28);1H/p-1.
What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride?
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 2.54, 11 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-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride is sourced from PubChem (CID 22039423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).