(4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate

C22H26ClN3O3 — CID 173189533

IUPAC(4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate
SMILES[H]/N=C(\N)c1ccc(NCOC(=O)Cc2cc(CC)cc(C(=C)Cl)c2OCC)cc1
InChIInChI=1S/C22H26ClN3O3/c1-4-15-10-17(21(28-5-2)19(11-15)14(3)23)12-20(27)29-13-26-18-8-6-16(7-9-18)22(24)25/h6-11,26H,3-5,12-13H2,1-2H3,(H3,24,25)
InChIKeyUTPHYRYBHNWQQG-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.30
Rot. Bonds10

About (4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate

(4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate (PubChem CID 173189533) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is (4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate.

Molecular Properties

Compound Name(4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate
PubChem CID173189533
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name(4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate
SMILES[H]/N=C(\N)c1ccc(NCOC(=O)Cc2cc(CC)cc(C(=C)Cl)c2OCC)cc1
InChIInChI=1S/C22H26ClN3O3/c1-4-15-10-17(21(28-5-2)19(11-15)14(3)23)12-20(27)29-13-26-18-8-6-16(7-9-18)22(24)25/h6-11,26H,3-5,12-13H2,1-2H3,(H3,24,25)
InChIKeyUTPHYRYBHNWQQG-UHFFFAOYSA-N
XLogP4.30
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039262
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetate;hydrochloride
CID 22039261
methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate
CID 173189522
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid
CID 54058261
2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
CID 22039056
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid
CID 22039710
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
CID 22039656
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-yl-2-oxoethoxy)-3-propylphenyl]acetate;hydrochloride
CID 22039974

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate?
The IUPAC name of (4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate (CID 173189533) is (4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate.
What is the SMILES notation for (4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate?
The canonical SMILES for (4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate is [H]/N=C(\N)c1ccc(NCOC(=O)Cc2cc(CC)cc(C(=C)Cl)c2OCC)cc1.
What is the InChIKey of (4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate?
The InChIKey is UTPHYRYBHNWQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-4-15-10-17(21(28-5-2)19(11-15)14(3)23)12-20(27)29-13-26-18-8-6-16(7-9-18)22(24)25/h6-11,26H,3-5,12-13H2,1-2H3,(H3,24,25).
What are the key properties of (4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate?
(4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate has a molecular weight of 415.92 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylanilino)methyl 2-[3-(1-chloroethenyl)-2-ethoxy-5-ethylphenyl]acetate is sourced from PubChem (CID 173189533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).