2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane

C29H31ClN4O5 — CID 160892643

IUPAC2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane
SMILESC.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2C(=O)Cc2ccc(Cl)cn2)cc1)N1CCCCC1
InChIInChI=1S/C28H27ClN4O5.CH4/c29-20-8-9-21(31-16-20)14-25(34)23-15-22(38-17-26(35)36)10-11-24(23)32-28(37)19-6-4-18(5-7-19)27(30)33-12-2-1-3-13-33;/h4-11,15-16,30H,1-3,12-14,17H2,(H,32,37)(H,35,36);1H4/b30-27-;
InChIKeySOLZDMKLDCSKRK-NHUYCKTKSA-N
MW551.04 g/mol
LogP5.32
Rot. Bonds9

About 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane

2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane (PubChem CID 160892643) has the molecular formula C29H31ClN4O5 and a molecular weight of 551.04 g/mol. Its IUPAC name is 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane.

Molecular Properties

Compound Name2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane
PubChem CID160892643
Molecular FormulaC29H31ClN4O5
Molecular Weight551.04 g/mol
Exact Mass550.20
IUPAC Name2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane
SMILESC.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2C(=O)Cc2ccc(Cl)cn2)cc1)N1CCCCC1
InChIInChI=1S/C28H27ClN4O5.CH4/c29-20-8-9-21(31-16-20)14-25(34)23-15-22(38-17-26(35)36)10-11-24(23)32-28(37)19-6-4-18(5-7-19)27(30)33-12-2-1-3-13-33;/h4-11,15-16,30H,1-3,12-14,17H2,(H,32,37)(H,35,36);1H4/b30-27-;
InChIKeySOLZDMKLDCSKRK-NHUYCKTKSA-N
XLogP5.32
TPSA132.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 55.32
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-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane
CID 159357476
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727565
2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727661
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728187
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide
CID 18728185
ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate
CID 147557628
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020840
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 161013307
2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide
CID 18727649
N-(4-chlorophenyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728034
N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 162097607

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane?
The IUPAC name of 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane (CID 160892643) is 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane.
What is the SMILES notation for 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane?
The canonical SMILES for 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane is C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2C(=O)Cc2ccc(Cl)cn2)cc1)N1CCCCC1.
What is the InChIKey of 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane?
The InChIKey is SOLZDMKLDCSKRK-NHUYCKTKSA-N. The full InChI is InChI=1S/C28H27ClN4O5.CH4/c29-20-8-9-21(31-16-20)14-25(34)23-15-22(38-17-26(35)36)10-11-24(23)32-28(37)19-6-4-18(5-7-19)27(30)33-12-2-1-3-13-33;/h4-11,15-16,30H,1-3,12-14,17H2,(H,32,37)(H,35,36);1H4/b30-27-;.
What are the key properties of 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane?
2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane has a molecular weight of 551.04 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane is sourced from PubChem (CID 160892643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).