methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate

C27H34N2O3 — CID 118299329

IUPACmethyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CC2(CN(C(C)=O)[C@@H]3CC3c3ccccc3)CCN(C)CC2)c1
InChIInChI=1S/C27H34N2O3/c1-20(30)29(25-17-24(25)22-9-5-4-6-10-22)19-27(12-14-28(2)15-13-27)18-21-8-7-11-23(16-21)26(31)32-3/h4-11,16,24-25H,12-15,17-19H2,1-3H3/t24?,25-/m1/s1
InChIKeyYKKABOKUJBKZFU-WUBHUQEYSA-N
MW434.58 g/mol
LogP4.13
Rot. Bonds7

About methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate

methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate (PubChem CID 118299329) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate
PubChem CID118299329
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Namemethyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CC2(CN(C(C)=O)[C@@H]3CC3c3ccccc3)CCN(C)CC2)c1
InChIInChI=1S/C27H34N2O3/c1-20(30)29(25-17-24(25)22-9-5-4-6-10-22)19-27(12-14-28(2)15-13-27)18-21-8-7-11-23(16-21)26(31)32-3/h4-11,16,24-25H,12-15,17-19H2,1-3H3/t24?,25-/m1/s1
InChIKeyYKKABOKUJBKZFU-WUBHUQEYSA-N
XLogP4.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate
CID 118299327
methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
CID 118302876
N-[[4-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297691
methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
CID 118290267
3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid
CID 123956408
methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate
CID 167694779
2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride
CID 118290291
N-[(4-amino-1-fluorocyclohexyl)methyl]-N-(2-phenylcyclopropyl)acetamide;hydrochloride
CID 158484291
3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid
CID 160736107
2-[(4-benzyl-1-methylpiperidin-4-yl)methyl-methylamino]-N,N-dimethylacetamide
CID 134435036
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443
methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120765840

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate (CID 118299329) is methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate is COC(=O)c1cccc(CC2(CN(C(C)=O)[C@@H]3CC3c3ccccc3)CCN(C)CC2)c1.
What is the InChIKey of methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate?
The InChIKey is YKKABOKUJBKZFU-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-20(30)29(25-17-24(25)22-9-5-4-6-10-22)19-27(12-14-28(2)15-13-27)18-21-8-7-11-23(16-21)26(31)32-3/h4-11,16,24-25H,12-15,17-19H2,1-3H3/t24?,25-/m1/s1.
What are the key properties of methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate?
methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate has a molecular weight of 434.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate is sourced from PubChem (CID 118299329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).