2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C25H28ClN5O3 — CID 10184431

IUPAC2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(O)c(NCCOC)cc(Cl)c2-c2cccc(N)c2)cc1
InChIInChI=1S/C25H28ClN5O3/c1-34-10-9-30-21-13-20(26)23(17-3-2-4-18(27)11-17)19(24(21)33)12-22(32)31-14-15-5-7-16(8-6-15)25(28)29/h2-8,11,13,30,33H,9-10,12,14,27H2,1H3,(H3,28,29)(H,31,32)
InChIKeyVWRCBKSXUICWDD-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.50
Rot. Bonds10

About 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 10184431) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID10184431
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(O)c(NCCOC)cc(Cl)c2-c2cccc(N)c2)cc1
InChIInChI=1S/C25H28ClN5O3/c1-34-10-9-30-21-13-20(26)23(17-3-2-4-18(27)11-17)19(24(21)33)12-22(32)31-14-15-5-7-16(8-6-15)25(28)29/h2-8,11,13,30,33H,9-10,12,14,27H2,1H3,(H3,28,29)(H,31,32)
InChIKeyVWRCBKSXUICWDD-UHFFFAOYSA-N
XLogP3.50
TPSA146.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 53.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide
CID 10186357
2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide
CID 10163842
2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10160362
3-chloro-4-(2-methoxyethylamino)benzenecarboximidamide
CID 63089058
2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10166575
2-[3-(3-aminophenyl)-4-chloro-6-cyclopentylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10185022
2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10230448
N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-methyl-3-(phenacylamino)phenyl]acetamide;hydrochloride
CID 45263329
2-[3-(benzenesulfonylmethylamino)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
CID 45263335
2-[3-(benzenesulfonamido)-2-hydroxy-6-methylphenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;hydrochloride
CID 45263360
2-[6-(3-aminophenyl)-3-(2,2-dimethylhydrazinyl)-2-oxo-1-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10181307
N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 10184431) is 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(O)c(NCCOC)cc(Cl)c2-c2cccc(N)c2)cc1.
What is the InChIKey of 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is VWRCBKSXUICWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-34-10-9-30-21-13-20(26)23(17-3-2-4-18(27)11-17)19(24(21)33)12-22(32)31-14-15-5-7-16(8-6-15)25(28)29/h2-8,11,13,30,33H,9-10,12,14,27H2,1H3,(H3,28,29)(H,31,32).
What are the key properties of 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 481.98 g/mol, XLogP of 3.50, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 10184431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).