N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide

C23H22ClN5O2 — CID 53374963

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide
SMILES[H]/N=C(\C)N(C)c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H22ClN5O2/c1-14-4-10-20(19(12-14)23(31)28-21-11-7-17(24)13-26-21)27-22(30)16-5-8-18(9-6-16)29(3)15(2)25/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/b25-15+
InChIKeyPKOXXIZJSVHLKU-MFKUBSTISA-N
MW435.92 g/mol
LogP4.98
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide

N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide (PubChem CID 53374963) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide
PubChem CID53374963
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide
SMILES[H]/N=C(\C)N(C)c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H22ClN5O2/c1-14-4-10-20(19(12-14)23(31)28-21-11-7-17(24)13-26-21)27-22(30)16-5-8-18(9-6-16)29(3)15(2)25/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/b25-15+
InChIKeyPKOXXIZJSVHLKU-MFKUBSTISA-N
XLogP4.98
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide (CID 53374963) is N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide is [H]/N=C(\C)N(C)c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide?
The InChIKey is PKOXXIZJSVHLKU-MFKUBSTISA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-14-4-10-20(19(12-14)23(31)28-21-11-7-17(24)13-26-21)27-22(30)16-5-8-18(9-6-16)29(3)15(2)25/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/b25-15+.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide has a molecular weight of 435.92 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-5-methylbenzamide is sourced from PubChem (CID 53374963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).