2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid

C23H21Cl2N3O4 — CID 68527065

IUPAC2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid
SMILESCCC(NCc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)cc1)C(=O)O
InChIInChI=1S/C23H21Cl2N3O4/c1-2-20(23(30)31)26-12-14-3-7-17(8-4-14)32-21-10-6-16(13-27-21)28-22(29)15-5-9-18(24)19(25)11-15/h3-11,13,20,26H,2,12H2,1H3,(H,28,29)(H,30,31)
InChIKeyURZNVUPXANUKFU-UHFFFAOYSA-N
MW474.34 g/mol
LogP5.39
Rot. Bonds9

About 2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid

2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid (PubChem CID 68527065) has the molecular formula C23H21Cl2N3O4 and a molecular weight of 474.34 g/mol. Its IUPAC name is 2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid
PubChem CID68527065
Molecular FormulaC23H21Cl2N3O4
Molecular Weight474.34 g/mol
Exact Mass473.09
IUPAC Name2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid
SMILESCCC(NCc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)cc1)C(=O)O
InChIInChI=1S/C23H21Cl2N3O4/c1-2-20(23(30)31)26-12-14-3-7-17(8-4-14)32-21-10-6-16(13-27-21)28-22(29)15-5-9-18(24)19(25)11-15/h3-11,13,20,26H,2,12H2,1H3,(H,28,29)(H,30,31)
InChIKeyURZNVUPXANUKFU-UHFFFAOYSA-N
XLogP5.39
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid with MolForge

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Related Compounds

ethyl 5-[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]pentanoate
CID 68525138
N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
CID 86616532
2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]-3-ethoxyphenyl]methyl]butanoic acid
CID 141132288
3,4-dichloro-N-[6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-3-pyridinyl]benzamide
CID 68527291
2-[[3-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]acetic acid
CID 69191827
3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide
CID 87483944
3,4-dichloro-N-[6-[4-(3-ethenyl-1,3-dimethylcyclopentyl)phenoxy]-3-pyridinyl]benzamide
CID 143481862
3,4-dichloro-N-[4-(methylaminomethyl)phenyl]benzamide
CID 71019742
3-bromo-4-chloro-N-(6-ethoxy-3-pyridinyl)benzamide
CID 107999600
3,4-dichloro-N-[6-[(1-ethoxy-3H-inden-4-yl)oxy]-3-pyridinyl]benzamide
CID 18673945
6-amino-5-chloro-N-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyridine-3-carboxamide
CID 166216580
[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl] N-methyl-N-phenylcarbamate
CID 11316000

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid?
The IUPAC name of 2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid (CID 68527065) is 2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid.
What is the SMILES notation for 2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid?
The canonical SMILES for 2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid is CCC(NCc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid?
The InChIKey is URZNVUPXANUKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4/c1-2-20(23(30)31)26-12-14-3-7-17(8-4-14)32-21-10-6-16(13-27-21)28-22(29)15-5-9-18(24)19(25)11-15/h3-11,13,20,26H,2,12H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid?
2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid has a molecular weight of 474.34 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 68527065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).