methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate

C14H20N2O3 — CID 60641043

IUPACmethyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CNC(C)C)cc1
InChIInChI=1S/C14H20N2O3/c1-10(2)15-9-13(17)16-8-11-4-6-12(7-5-11)14(18)19-3/h4-7,10,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyPCTGZRPPBWPDMA-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.09
Rot. Bonds6

About methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate

methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate (PubChem CID 60641043) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate
PubChem CID60641043
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CNC(C)C)cc1
InChIInChI=1S/C14H20N2O3/c1-10(2)15-9-13(17)16-8-11-4-6-12(7-5-11)14(18)19-3/h4-7,10,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyPCTGZRPPBWPDMA-UHFFFAOYSA-N
XLogP1.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate
CID 9263688
5-[(4-methoxycarbonylphenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62964014
methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 26417354
methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate
CID 9050488
methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate
CID 8896036
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(propan-2-ylamino)acetamide
CID 115158215
N-[(3-ethylphenyl)methyl]-2-(propan-2-ylamino)acetamide
CID 174196538
N-[(3-methoxyphenyl)methyl]-2-(propan-2-ylamino)acetamide
CID 60683260
methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate
CID 8712059
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate (CID 60641043) is methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CNC(C)C)cc1.
What is the InChIKey of methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate?
The InChIKey is PCTGZRPPBWPDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(2)15-9-13(17)16-8-11-4-6-12(7-5-11)14(18)19-3/h4-7,10,15H,8-9H2,1-3H3,(H,16,17).
What are the key properties of methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate?
methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 60641043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).