methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate

C19H19N3O5 — CID 10361733

IUPACmethyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)c2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C19H19N3O5/c1-26-17(24)11-27-15-8-6-12(7-9-15)16(23)10-22-19(25)14-4-2-13(3-5-14)18(20)21/h2-9H,10-11H2,1H3,(H3,20,21)(H,22,25)
InChIKeyVPXWUCCLKTUKGU-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.14
Rot. Bonds8

About methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate

methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate (PubChem CID 10361733) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate
PubChem CID10361733
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namemethyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)c2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C19H19N3O5/c1-26-17(24)11-27-15-8-6-12(7-9-15)16(23)10-22-19(25)14-4-2-13(3-5-14)18(20)21/h2-9H,10-11H2,1H3,(H3,20,21)(H,22,25)
InChIKeyVPXWUCCLKTUKGU-UHFFFAOYSA-N
XLogP1.14
TPSA131.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.14
H-Bond Donors ≤ 53
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-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid
CID 10405908
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate
CID 139659426
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
4-carbamimidoyl-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 20641922
acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
CID 70047903
methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate
CID 54055062
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium
CID 6332147
methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate
CID 58428313
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
CID 86754677

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate (CID 10361733) is methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate is [H]/N=C(\N)c1ccc(C(=O)NCC(=O)c2ccc(OCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate?
The InChIKey is VPXWUCCLKTUKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-26-17(24)11-27-15-8-6-12(7-9-15)16(23)10-22-19(25)14-4-2-13(3-5-14)18(20)21/h2-9H,10-11H2,1H3,(H3,20,21)(H,22,25).
What are the key properties of methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate?
methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate has a molecular weight of 369.38 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate is sourced from PubChem (CID 10361733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).