methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate

C18H18ClN3O2 — CID 154802958

IUPACmethyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(Cc1ccccc1)c1ccc(Cl)c(C#N)n1
InChIInChI=1S/C18H18ClN3O2/c1-13(18(23)24-2)11-22(12-14-6-4-3-5-7-14)17-9-8-15(19)16(10-20)21-17/h3-9,13H,11-12H2,1-2H3
InChIKeyIVWFOQFSJSPZBV-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.42
Rot. Bonds6

About methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate

methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate (PubChem CID 154802958) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate
PubChem CID154802958
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Namemethyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(Cc1ccccc1)c1ccc(Cl)c(C#N)n1
InChIInChI=1S/C18H18ClN3O2/c1-13(18(23)24-2)11-22(12-14-6-4-3-5-7-14)17-9-8-15(19)16(10-20)21-17/h3-9,13H,11-12H2,1-2H3
InChIKeyIVWFOQFSJSPZBV-UHFFFAOYSA-N
XLogP3.42
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile
CID 133435878
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate
CID 94822704
methyl 5-chloro-6-cyano-2-phenylpyridine-3-carboxylate
CID 129097942
methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate
CID 106545523
methyl 2-methyl-3-phenylpropanoate
CID 11105919
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 62011888
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
methyl (2R)-3-[benzyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate
CID 94819168
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate (CID 154802958) is methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate is COC(=O)C(C)CN(Cc1ccccc1)c1ccc(Cl)c(C#N)n1.
What is the InChIKey of methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate?
The InChIKey is IVWFOQFSJSPZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-13(18(23)24-2)11-22(12-14-6-4-3-5-7-14)17-9-8-15(19)16(10-20)21-17/h3-9,13H,11-12H2,1-2H3.
What are the key properties of methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate?
methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate has a molecular weight of 343.81 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate is sourced from PubChem (CID 154802958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).