methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate

C18H26N2O4 — CID 60510128

IUPACmethyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)N2CCC(CO)CC2)cc1
InChIInChI=1S/C18H26N2O4/c1-13(20-9-7-15(12-21)8-10-20)17(22)19-11-14-3-5-16(6-4-14)18(23)24-2/h3-6,13,15,21H,7-12H2,1-2H3,(H,19,22)
InChIKeyTZNYXZMMXQMPCJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.18
Rot. Bonds6

About methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate

methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate (PubChem CID 60510128) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate
PubChem CID60510128
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)N2CCC(CO)CC2)cc1
InChIInChI=1S/C18H26N2O4/c1-13(20-9-7-15(12-21)8-10-20)17(22)19-11-14-3-5-16(6-4-14)18(23)24-2/h3-6,13,15,21H,7-12H2,1-2H3,(H,19,22)
InChIKeyTZNYXZMMXQMPCJ-UHFFFAOYSA-N
XLogP1.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543820
methyl 4-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propanoylamino]methyl]benzoate
CID 60614224
methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate
CID 55486707
4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid
CID 138028757
N-[(2-fluorophenyl)methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110899328
methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
CID 11936647
N-[(4-methoxyphenyl)methyl]-2-piperazin-1-ylpropanamide
CID 43089556
methyl 4-[[[(2R)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate
CID 29422757
2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 42997740
2-[4-(hydroxymethyl)piperidin-1-yl]-1-(4-methoxyphenyl)propan-1-one
CID 62024780
(2R)-2-(azocan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2539196
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate (CID 60510128) is methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)N2CCC(CO)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate?
The InChIKey is TZNYXZMMXQMPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(20-9-7-15(12-21)8-10-20)17(22)19-11-14-3-5-16(6-4-14)18(23)24-2/h3-6,13,15,21H,7-12H2,1-2H3,(H,19,22).
What are the key properties of methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate?
methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate has a molecular weight of 334.42 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate is sourced from PubChem (CID 60510128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).