2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid

C22H25ClN4O7 — CID 58653987

IUPAC2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(OCCOC)c2)c(OCC(=O)NCC(=O)O)c1
InChIInChI=1S/C22H25ClN4O7/c1-32-4-5-33-17-7-15(6-16(23)9-17)22(31)27-10-14-3-2-13(21(24)25)8-18(14)34-12-19(28)26-11-20(29)30/h2-3,6-9H,4-5,10-12H2,1H3,(H3,24,25)(H,26,28)(H,27,31)(H,29,30)
InChIKeyQKKAZFLOPKUEQL-UHFFFAOYSA-N
MW492.92 g/mol
LogP1.16
Rot. Bonds13

About 2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid

2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid (PubChem CID 58653987) has the molecular formula C22H25ClN4O7 and a molecular weight of 492.92 g/mol. Its IUPAC name is 2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid
PubChem CID58653987
Molecular FormulaC22H25ClN4O7
Molecular Weight492.92 g/mol
Exact Mass492.14
IUPAC Name2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(OCCOC)c2)c(OCC(=O)NCC(=O)O)c1
InChIInChI=1S/C22H25ClN4O7/c1-32-4-5-33-17-7-15(6-16(23)9-17)22(31)27-10-14-3-2-13(21(24)25)8-18(14)34-12-19(28)26-11-20(29)30/h2-3,6-9H,4-5,10-12H2,1H3,(H3,24,25)(H,26,28)(H,27,31)(H,29,30)
InChIKeyQKKAZFLOPKUEQL-UHFFFAOYSA-N
XLogP1.16
TPSA173.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide
CID 58654008
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide
CID 11691882
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride
CID 162306640
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
CID 143196880
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 143196886
3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-methoxybenzamide
CID 58654018
N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride
CID 69346698
N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide
CID 58654086
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide
CID 163998913

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid (CID 58653987) is 2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(OCCOC)c2)c(OCC(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid?
The InChIKey is QKKAZFLOPKUEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O7/c1-32-4-5-33-17-7-15(6-16(23)9-17)22(31)27-10-14-3-2-13(21(24)25)8-18(14)34-12-19(28)26-11-20(29)30/h2-3,6-9H,4-5,10-12H2,1H3,(H3,24,25)(H,26,28)(H,27,31)(H,29,30).
What are the key properties of 2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid?
2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid has a molecular weight of 492.92 g/mol, XLogP of 1.16, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid is sourced from PubChem (CID 58653987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).