[2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate

C21H31NO2 — CID 24837148

IUPAC[2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate
SMILESCCCC1(OC(=O)/C=C\c2ccccc2)CCCCC1CN(C)C
InChIInChI=1S/C21H31NO2/c1-4-15-21(16-9-8-12-19(21)17-22(2)3)24-20(23)14-13-18-10-6-5-7-11-18/h5-7,10-11,13-14,19H,4,8-9,12,15-17H2,1-3H3/b14-13-
InChIKeyWMGGAXLQUFIKGM-YPKPFQOOSA-N
MW329.48 g/mol
LogP4.53
Rot. Bonds7

About [2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate

[2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate (PubChem CID 24837148) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate
PubChem CID24837148
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name[2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate
SMILESCCCC1(OC(=O)/C=C\c2ccccc2)CCCCC1CN(C)C
InChIInChI=1S/C21H31NO2/c1-4-15-21(16-9-8-12-19(21)17-22(2)3)24-20(23)14-13-18-10-6-5-7-11-18/h5-7,10-11,13-14,19H,4,8-9,12,15-17H2,1-3H3/b14-13-
InChIKeyWMGGAXLQUFIKGM-YPKPFQOOSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(dimethylamino)methyl]-1-propylcyclohexyl] 2-phenylacetate;hydrochloride
CID 24837151
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 7721930
dimethylamino (E)-3-phenylprop-2-enoate
CID 174325231
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
2-[(dimethylamino)methyl]-1-pyridin-2-ylcyclohexan-1-ol
CID 5101432
oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7861010
acetyl 3-phenylprop-2-enoate
CID 57206996
1-(2-methoxy-2-phenylcyclohexyl)-N,N-dimethylmethanamine
CID 23497852
triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
CID 123772067
[2-[(dimethylamino)methyl]cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 91941951
2-methylpentan-2-yl (E)-3-phenylprop-2-enoate
CID 143882607

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate (CID 24837148) is [2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate is CCCC1(OC(=O)/C=C\c2ccccc2)CCCCC1CN(C)C.
What is the InChIKey of [2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate?
The InChIKey is WMGGAXLQUFIKGM-YPKPFQOOSA-N. The full InChI is InChI=1S/C21H31NO2/c1-4-15-21(16-9-8-12-19(21)17-22(2)3)24-20(23)14-13-18-10-6-5-7-11-18/h5-7,10-11,13-14,19H,4,8-9,12,15-17H2,1-3H3/b14-13-.
What are the key properties of [2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate?
[2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate has a molecular weight of 329.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 24837148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).