methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate

C23H28N2O3 — CID 46474036

IUPACmethyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2ccc(CN3CCCC(C)C3)cc2)cc1
InChIInChI=1S/C23H28N2O3/c1-17-4-3-13-25(15-17)16-19-7-5-18(6-8-19)14-24-22(26)20-9-11-21(12-10-20)23(27)28-2/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,26)
InChIKeyRKOBVHWLXJXPGA-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.64
Rot. Bonds6

About methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate

methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate (PubChem CID 46474036) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate
PubChem CID46474036
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2ccc(CN3CCCC(C)C3)cc2)cc1
InChIInChI=1S/C23H28N2O3/c1-17-4-3-13-25(15-17)16-19-7-5-18(6-8-19)14-24-22(26)20-9-11-21(12-10-20)23(27)28-2/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,26)
InChIKeyRKOBVHWLXJXPGA-UHFFFAOYSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
4-[(E)-methoxyiminomethyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 60556216
4-[(3-methylpiperidin-1-yl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46775851
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 94023972
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 92682170
4-[(3-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43885844
N-[(2-methoxyphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 53283594
methyl 4-[[[4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate
CID 41210171
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92684898
N-[(3-ethoxyphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 43907292
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 93490121
4-[(3-methylpiperidin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918543

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate (CID 46474036) is methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCc2ccc(CN3CCCC(C)C3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate?
The InChIKey is RKOBVHWLXJXPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17-4-3-13-25(15-17)16-19-7-5-18(6-8-19)14-24-22(26)20-9-11-21(12-10-20)23(27)28-2/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,26).
What are the key properties of methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate?
methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate has a molecular weight of 380.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate is sourced from PubChem (CID 46474036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).