methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate

C21H18ClN3O3 — CID 109209727

IUPACmethyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccnc(C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C21H18ClN3O3/c1-28-21(27)15-7-8-17(22)18(11-15)25-16-9-10-23-19(12-16)20(26)24-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyMYSYNFNGVSWBQN-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.20
Rot. Bonds6

About methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate

methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate (PubChem CID 109209727) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate
PubChem CID109209727
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Namemethyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccnc(C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C21H18ClN3O3/c1-28-21(27)15-7-8-17(22)18(11-15)25-16-9-10-23-19(12-16)20(26)24-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyMYSYNFNGVSWBQN-UHFFFAOYSA-N
XLogP4.20
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[4-(benzylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109209878
methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109207218
4-(2-chloroanilino)-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109212198
methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222323
4-(2,5-dichloroanilino)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 109213367
methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219178
methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109303705
N-benzyl-4-(3,5-dimethylanilino)pyridine-2-carboxamide
CID 109209680
4-(3-acetylanilino)-N-benzylpyridine-2-carboxamide
CID 109209720
methyl 4-chloro-3-[[4-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109203186
methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109157989
N-benzyl-4-(ethylamino)pyridine-2-carboxamide
CID 55042680

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate (CID 109209727) is methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(Nc2ccnc(C(=O)NCc3ccccc3)c2)c1.
What is the InChIKey of methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate?
The InChIKey is MYSYNFNGVSWBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-28-21(27)15-7-8-17(22)18(11-15)25-16-9-10-23-19(12-16)20(26)24-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate?
methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate has a molecular weight of 395.85 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109209727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).