2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate

C21H26N3O4- — CID 22039590

IUPAC2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CCC)cc(C)c2OCCO)cc1
InChIInChI=1S/C21H27N3O4/c1-3-4-14-11-13(2)19(28-10-9-25)17(12-14)18(21(26)27)24-16-7-5-15(6-8-16)20(22)23/h5-8,11-12,18,24-25H,3-4,9-10H2,1-2H3,(H3,22,23)(H,26,27)/p-1
InChIKeyQEEUCZIVZBHYCF-UHFFFAOYSA-M
MW384.46 g/mol
LogP1.51
Rot. Bonds10

About 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate

2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate (PubChem CID 22039590) has the molecular formula C21H26N3O4- and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
PubChem CID22039590
Molecular FormulaC21H26N3O4-
Molecular Weight384.46 g/mol
Exact Mass384.19
IUPAC Name2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CCC)cc(C)c2OCCO)cc1
InChIInChI=1S/C21H27N3O4/c1-3-4-14-11-13(2)19(28-10-9-25)17(12-14)18(21(26)27)24-16-7-5-15(6-8-16)20(22)23/h5-8,11-12,18,24-25H,3-4,9-10H2,1-2H3,(H3,22,23)(H,26,27)/p-1
InChIKeyQEEUCZIVZBHYCF-UHFFFAOYSA-M
XLogP1.51
TPSA131.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.51
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-[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-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039262
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-yl-2-oxoethoxy)-3-propylphenyl]acetate;hydrochloride
CID 22039974
2-(4-carbamimidoylanilino)-2-[5-ethenyl-3-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039272
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid
CID 22039710
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-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate (CID 22039590) is 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate is [H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(CCC)cc(C)c2OCCO)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate?
The InChIKey is QEEUCZIVZBHYCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27N3O4/c1-3-4-14-11-13(2)19(28-10-9-25)17(12-14)18(21(26)27)24-16-7-5-15(6-8-16)20(22)23/h5-8,11-12,18,24-25H,3-4,9-10H2,1-2H3,(H3,22,23)(H,26,27)/p-1.
What are the key properties of 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate?
2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate has a molecular weight of 384.46 g/mol, XLogP of 1.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate is sourced from PubChem (CID 22039590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).