2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide

C26H29ClFN5O2 — CID 10163842

IUPAC2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(O)c(NCC(C)C)cc(Cl)c2-c2cccc(N)c2)c(F)c1
InChIInChI=1S/C26H29ClFN5O2/c1-14(2)12-32-22-11-20(27)24(15-4-3-5-18(29)8-15)19(25(22)35)10-23(34)33-13-17-7-6-16(26(30)31)9-21(17)28/h3-9,11,14,32,35H,10,12-13,29H2,1-2H3,(H3,30,31)(H,33,34)
InChIKeyHCTPRSRTNDAXBA-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.64
Rot. Bonds9

About 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide

2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide (PubChem CID 10163842) has the molecular formula C26H29ClFN5O2 and a molecular weight of 498.00 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide
PubChem CID10163842
Molecular FormulaC26H29ClFN5O2
Molecular Weight498.00 g/mol
Exact Mass497.20
IUPAC Name2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cc2c(O)c(NCC(C)C)cc(Cl)c2-c2cccc(N)c2)c(F)c1
InChIInChI=1S/C26H29ClFN5O2/c1-14(2)12-32-22-11-20(27)24(15-4-3-5-18(29)8-15)19(25(22)35)10-23(34)33-13-17-7-6-16(26(30)31)9-21(17)28/h3-9,11,14,32,35H,10,12-13,29H2,1-2H3,(H3,30,31)(H,33,34)
InChIKeyHCTPRSRTNDAXBA-UHFFFAOYSA-N
XLogP4.64
TPSA137.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 54.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide 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

2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methoxyethylamino)phenyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10184431
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(3,5-diaminophenyl)-6-hydroxy-5-(2,2,2-trifluoroethylamino)phenyl]acetamide
CID 10186357
2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-methylimino-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10160362
2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10166575
N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide
CID 58653912
2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10230448
3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 60885148
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
N-[1-(3-aminophenyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 43297617
N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide
CID 58654086
4-[(2-chloro-6-fluorophenyl)methoxy]-3-fluorobenzenecarboximidamide
CID 82253825

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide (CID 10163842) is 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(O)c(NCC(C)C)cc(Cl)c2-c2cccc(N)c2)c(F)c1.
What is the InChIKey of 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide?
The InChIKey is HCTPRSRTNDAXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O2/c1-14(2)12-32-22-11-20(27)24(15-4-3-5-18(29)8-15)19(25(22)35)10-23(34)33-13-17-7-6-16(26(30)31)9-21(17)28/h3-9,11,14,32,35H,10,12-13,29H2,1-2H3,(H3,30,31)(H,33,34).
What are the key properties of 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide?
2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide has a molecular weight of 498.00 g/mol, XLogP of 4.64, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 10163842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).