2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride

C23H31ClN5O2- — CID 22039688

IUPAC2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CC)cc(NC3CCN(C)CC3)c2)cc1
InChIInChI=1S/C23H31N5O2.ClH/c1-3-15-12-17(14-20(13-15)26-19-8-10-28(2)11-9-19)21(23(29)30)27-18-6-4-16(5-7-18)22(24)25;/h4-7,12-14,19,21,26-27H,3,8-11H2,1-2H3,(H3,24,25)(H,29,30);1H/p-1
InChIKeyQYLLKHOXKCEMRE-UHFFFAOYSA-M
MW444.99 g/mol
LogP2.36
Rot. Bonds8

About 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride

2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride (PubChem CID 22039688) has the molecular formula C23H31ClN5O2- and a molecular weight of 444.99 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride
PubChem CID22039688
Molecular FormulaC23H31ClN5O2-
Molecular Weight444.99 g/mol
Exact Mass444.22
IUPAC Name2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CC)cc(NC3CCN(C)CC3)c2)cc1
InChIInChI=1S/C23H31N5O2.ClH/c1-3-15-12-17(14-20(13-15)26-19-8-10-28(2)11-9-19)21(23(29)30)27-18-6-4-16(5-7-18)22(24)25;/h4-7,12-14,19,21,26-27H,3,8-11H2,1-2H3,(H3,24,25)(H,29,30);1H/p-1
InChIKeyQYLLKHOXKCEMRE-UHFFFAOYSA-M
XLogP2.36
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 52.36
H-Bond Donors ≤ 54
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-(3,5-dichlorophenyl)acetate;hydrochloride
CID 22039748
2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
CID 22038814
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride
CID 22038770
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride
CID 22039030
2-(4-carbamimidoylanilino)-2-(3-ethyl-4-phenylphenyl)acetate;hydrochloride
CID 22038922
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-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide
CID 142979019
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride
CID 22040188

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride (CID 22039688) is 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CC)cc(NC3CCN(C)CC3)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride?
The InChIKey is QYLLKHOXKCEMRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31N5O2.ClH/c1-3-15-12-17(14-20(13-15)26-19-8-10-28(2)11-9-19)21(23(29)30)27-18-6-4-16(5-7-18)22(24)25;/h4-7,12-14,19,21,26-27H,3,8-11H2,1-2H3,(H3,24,25)(H,29,30);1H/p-1.
What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride?
2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride has a molecular weight of 444.99 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride is sourced from PubChem (CID 22039688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).