2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride

C23H30ClN4O4- — CID 22039030

IUPAC2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CC)ccc2OCCN2CCOCC2)cc1
InChIInChI=1S/C23H30N4O4.ClH/c1-2-16-3-8-20(31-14-11-27-9-12-30-13-10-27)19(15-16)21(23(28)29)26-18-6-4-17(5-7-18)22(24)25;/h3-8,15,21,26H,2,9-14H2,1H3,(H3,24,25)(H,28,29);1H/p-1
InChIKeyNAEHQVGZLJPAMS-UHFFFAOYSA-M
MW461.97 g/mol
LogP1.57
Rot. Bonds10

About 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride

2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride (PubChem CID 22039030) has the molecular formula C23H30ClN4O4- and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride
PubChem CID22039030
Molecular FormulaC23H30ClN4O4-
Molecular Weight461.97 g/mol
Exact Mass461.20
IUPAC Name2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CC)ccc2OCCN2CCOCC2)cc1
InChIInChI=1S/C23H30N4O4.ClH/c1-2-16-3-8-20(31-14-11-27-9-12-30-13-10-27)19(15-16)21(23(28)29)26-18-6-4-17(5-7-18)22(24)25;/h3-8,15,21,26H,2,9-14H2,1H3,(H3,24,25)(H,28,29);1H/p-1
InChIKeyNAEHQVGZLJPAMS-UHFFFAOYSA-M
XLogP1.57
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid
CID 57054896
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid
CID 57039348
(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 70003659
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-yl-2-oxoethoxy)-3-propylphenyl]acetate;hydrochloride
CID 22039974
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid
CID 22039084
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
CID 22039656
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetate;hydrochloride
CID 22039261
2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride
CID 22039688
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride
CID 22039102
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride (CID 22039030) is 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CC)ccc2OCCN2CCOCC2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride?
The InChIKey is NAEHQVGZLJPAMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N4O4.ClH/c1-2-16-3-8-20(31-14-11-27-9-12-30-13-10-27)19(15-16)21(23(28)29)26-18-6-4-17(5-7-18)22(24)25;/h3-8,15,21,26H,2,9-14H2,1H3,(H3,24,25)(H,28,29);1H/p-1.
What are the key properties of 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride?
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride has a molecular weight of 461.97 g/mol, XLogP of 1.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride is sourced from PubChem (CID 22039030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).