2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide

C25H22Cl2N4O3 — CID 157462733

IUPAC2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
InChIInChI=1S/C25H22Cl2N4O3/c1-34-22-12-18(27)11-20(25(33)30-23-8-7-17(26)14-29-23)19(22)13-21(32)15-3-5-16(6-4-15)24(28)31-9-2-10-31/h3-8,11-12,14,28H,2,9-10,13H2,1H3,(H,29,30,33)/b28-24-
InChIKeySSYNKZTUZFZDKM-COOPMVRXSA-N
MW497.38 g/mol
LogP5.11
Rot. Bonds7

About 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide

2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide (PubChem CID 157462733) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide.

Molecular Properties

Compound Name2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
PubChem CID157462733
Molecular FormulaC25H22Cl2N4O3
Molecular Weight497.38 g/mol
Exact Mass496.11
IUPAC Name2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
InChIInChI=1S/C25H22Cl2N4O3/c1-34-22-12-18(27)11-20(25(33)30-23-8-7-17(26)14-29-23)19(22)13-21(32)15-3-5-16(6-4-15)24(28)31-9-2-10-31/h3-8,11-12,14,28H,2,9-10,13H2,1H3,(H,29,30,33)/b28-24-
InChIKeySSYNKZTUZFZDKM-COOPMVRXSA-N
XLogP5.11
TPSA95.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane
CID 158673268
2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide
CID 159611995
N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 159566547
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-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 162097607
N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728074
2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-3-hydroxybenzamide;N-(5-chloro-2-pyridinyl)-2-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-3-hydroxybenzamide;N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 157266221
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 161013307
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-3-hydroxybenzamide
CID 148756430
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide
CID 18728185
5-chloro-N-(5-chloro-2-pyridinyl)-3-methyl-2-[[4-(piperidine-1-carboximidoyl)phenyl]methylamino]benzamide
CID 59089793

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
The IUPAC name of 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide (CID 157462733) is 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide.
What is the SMILES notation for 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
The canonical SMILES for 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1.
What is the InChIKey of 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
The InChIKey is SSYNKZTUZFZDKM-COOPMVRXSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c1-34-22-12-18(27)11-20(25(33)30-23-8-7-17(26)14-29-23)19(22)13-21(32)15-3-5-16(6-4-15)24(28)31-9-2-10-31/h3-8,11-12,14,28H,2,9-10,13H2,1H3,(H,29,30,33)/b28-24-.
What are the key properties of 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?
2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide has a molecular weight of 497.38 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide is sourced from PubChem (CID 157462733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).