methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate

C15H22N2O3 — CID 78818348

IUPACmethyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CN(C)Cc1ccc(C)cc1
InChIInChI=1S/C15H22N2O3/c1-12-4-6-13(7-5-12)10-17(2)11-14(18)16-9-8-15(19)20-3/h4-7H,8-11H2,1-3H3,(H,16,18)
InChIKeyAQXXKLNUXOOKRS-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.11
Rot. Bonds7

About methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate

methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate (PubChem CID 78818348) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate
PubChem CID78818348
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CN(C)Cc1ccc(C)cc1
InChIInChI=1S/C15H22N2O3/c1-12-4-6-13(7-5-12)10-17(2)11-14(18)16-9-8-15(19)20-3/h4-7H,8-11H2,1-3H3,(H,16,18)
InChIKeyAQXXKLNUXOOKRS-UHFFFAOYSA-N
XLogP1.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 28830279
methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate
CID 8539784
methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111289238
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761409
2-[4-[[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345852
methyl 3-[[2-[benzyl(ethyl)amino]acetyl]amino]propanoate
CID 78815356
3-[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 60988089
2-[(4-bromophenyl)methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 47006314
N-methyl-4-[[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]methyl]benzamide
CID 42540138
ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate
CID 63898313
2-[(3-methoxyphenyl)methyl-methylamino]-N-[(4-methylphenyl)methyl]acetamide;oxalic acid
CID 24761813
methyl 3-[(4-ethylphenyl)methyl-methylamino]propanoate
CID 60648146

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate (CID 78818348) is methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate is COC(=O)CCNC(=O)CN(C)Cc1ccc(C)cc1.
What is the InChIKey of methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate?
The InChIKey is AQXXKLNUXOOKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12-4-6-13(7-5-12)10-17(2)11-14(18)16-9-8-15(19)20-3/h4-7H,8-11H2,1-3H3,(H,16,18).
What are the key properties of methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate?
methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate has a molecular weight of 278.35 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 78818348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).