[2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate

C23H30N4O4 — CID 174413339

IUPAC[2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate
SMILES[H]/N=C(\N)c1ccc(NC(COC(C)=O)c2cc(C(C)C)c(OCC(N)=O)cc2C)cc1
InChIInChI=1S/C23H30N4O4/c1-13(2)18-10-19(14(3)9-21(18)31-12-22(24)29)20(11-30-15(4)28)27-17-7-5-16(6-8-17)23(25)26/h5-10,13,20,27H,11-12H2,1-4H3,(H2,24,29)(H3,25,26)
InChIKeyMPWYJJQJPYZRBQ-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.98
Rot. Bonds10

About [2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate

[2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate (PubChem CID 174413339) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is [2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate.

Molecular Properties

Compound Name[2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate
PubChem CID174413339
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name[2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate
SMILES[H]/N=C(\N)c1ccc(NC(COC(C)=O)c2cc(C(C)C)c(OCC(N)=O)cc2C)cc1
InChIInChI=1S/C23H30N4O4/c1-13(2)18-10-19(14(3)9-21(18)31-12-22(24)29)20(11-30-15(4)28)27-17-7-5-16(6-8-17)23(25)26/h5-10,13,20,27H,11-12H2,1-4H3,(H2,24,29)(H3,25,26)
InChIKeyMPWYJJQJPYZRBQ-UHFFFAOYSA-N
XLogP2.98
TPSA140.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.98
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-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride
CID 22039102
2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid
CID 142650023
2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22038752
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
[2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate
CID 174397493
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
CID 70281861
acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate
CID 87905147
[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate
CID 174447925
methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 1013614
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid
CID 57054896

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate?
The IUPAC name of [2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate (CID 174413339) is [2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate.
What is the SMILES notation for [2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate?
The canonical SMILES for [2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate is [H]/N=C(\N)c1ccc(NC(COC(C)=O)c2cc(C(C)C)c(OCC(N)=O)cc2C)cc1.
What is the InChIKey of [2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate?
The InChIKey is MPWYJJQJPYZRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-13(2)18-10-19(14(3)9-21(18)31-12-22(24)29)20(11-30-15(4)28)27-17-7-5-16(6-8-17)23(25)26/h5-10,13,20,27H,11-12H2,1-4H3,(H2,24,29)(H3,25,26).
What are the key properties of [2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate?
[2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate has a molecular weight of 426.52 g/mol, XLogP of 2.98, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate is sourced from PubChem (CID 174413339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).