methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride

C20H30Cl2N2O2 — CID 122641007

IUPACmethyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride
SMILESCOC(=O)CN1CCC(N[C@@H]2C[C@H]2/C(C)=C/c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C20H28N2O2.2ClH/c1-15(12-16-6-4-3-5-7-16)18-13-19(18)21-17-8-10-22(11-9-17)14-20(23)24-2;;/h3-7,12,17-19,21H,8-11,13-14H2,1-2H3;2*1H/b15-12+;;/t18-,19+;;/m0../s1
InChIKeyGFXCZMNNDRRJQX-ZMYNIHEGSA-N
MW401.38 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride

methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride (PubChem CID 122641007) has the molecular formula C20H30Cl2N2O2 and a molecular weight of 401.38 g/mol. Its IUPAC name is methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride
PubChem CID122641007
Molecular FormulaC20H30Cl2N2O2
Molecular Weight401.38 g/mol
Exact Mass400.17
IUPAC Namemethyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride
SMILESCOC(=O)CN1CCC(N[C@@H]2C[C@H]2/C(C)=C/c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C20H28N2O2.2ClH/c1-15(12-16-6-4-3-5-7-16)18-13-19(18)21-17-8-10-22(11-9-17)14-20(23)24-2;;/h3-7,12,17-19,21H,8-11,13-14H2,1-2H3;2*1H/b15-12+;;/t18-,19+;;/m0../s1
InChIKeyGFXCZMNNDRRJQX-ZMYNIHEGSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride with MolForge

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Related Compounds

2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetic acid
CID 122641059
5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride
CID 122641315
N-[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]-1-pyrimidin-2-ylpiperidin-4-amine
CID 122641169
2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
CID 138711790
N-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]azetidin-3-amine
CID 122641214
2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]-N-propan-2-ylacetamide
CID 134468982
4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
CID 138677722
N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
CID 138677638
methyl 2-[4-[[(2S,4S)-2-phenyloxan-4-yl]amino]piperidin-1-yl]acetate
CID 99640872
tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate
CID 122641257
5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]pent-1-en-2-ol
CID 138711292
tert-butyl N-[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]carbamate;4-N-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine
CID 160686068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride?
The IUPAC name of methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride (CID 122641007) is methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride.
What is the SMILES notation for methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride?
The canonical SMILES for methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride is COC(=O)CN1CCC(N[C@@H]2C[C@H]2/C(C)=C/c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride?
The InChIKey is GFXCZMNNDRRJQX-ZMYNIHEGSA-N. The full InChI is InChI=1S/C20H28N2O2.2ClH/c1-15(12-16-6-4-3-5-7-16)18-13-19(18)21-17-8-10-22(11-9-17)14-20(23)24-2;;/h3-7,12,17-19,21H,8-11,13-14H2,1-2H3;2*1H/b15-12+;;/t18-,19+;;/m0../s1.
What are the key properties of methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride?
methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride has a molecular weight of 401.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride is sourced from PubChem (CID 122641007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).