methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate

C17H24N2O4 — CID 66826545

IUPACmethyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(CNC(=O)C(C)C)cc1
InChIInChI=1S/C17H24N2O4/c1-12(2)17(22)19-11-14-6-4-13(5-7-14)10-18-15(20)8-9-16(21)23-3/h4-7,12H,8-11H2,1-3H3,(H,18,20)(H,19,22)
InChIKeyFDNNSNTXGHAGDR-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.53
Rot. Bonds8

About methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate

methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate (PubChem CID 66826545) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate
PubChem CID66826545
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(CNC(=O)C(C)C)cc1
InChIInChI=1S/C17H24N2O4/c1-12(2)17(22)19-11-14-6-4-13(5-7-14)10-18-15(20)8-9-16(21)23-3/h4-7,12H,8-11H2,1-3H3,(H,18,20)(H,19,22)
InChIKeyFDNNSNTXGHAGDR-UHFFFAOYSA-N
XLogP1.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
CID 94691458
methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate
CID 59342834
methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate
CID 110672198
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 59487519
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
N-benzyl-2-methylpropanamide;methane
CID 160760567
methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 94696051
methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate
CID 110785722
N-[(4-ethylsulfanylphenyl)methyl]-2-methylpropanamide
CID 110784543
N-[(4-methoxyphenyl)methyl]-4-oxopentanamide
CID 60636923
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate (CID 66826545) is methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCc1ccc(CNC(=O)C(C)C)cc1.
What is the InChIKey of methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate?
The InChIKey is FDNNSNTXGHAGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12(2)17(22)19-11-14-6-4-13(5-7-14)10-18-15(20)8-9-16(21)23-3/h4-7,12H,8-11H2,1-3H3,(H,18,20)(H,19,22).
What are the key properties of methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate?
methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate has a molecular weight of 320.39 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 66826545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).