methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate

C18H27NO2 — CID 105403784

IUPACmethyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate
SMILESCCCNC1(CC(=O)OC)CCCCC1c1ccccc1
InChIInChI=1S/C18H27NO2/c1-3-13-19-18(14-17(20)21-2)12-8-7-11-16(18)15-9-5-4-6-10-15/h4-6,9-10,16,19H,3,7-8,11-14H2,1-2H3
InChIKeyUDBVVVYLHBBRFV-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.65
Rot. Bonds6

About methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate

methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate (PubChem CID 105403784) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate
PubChem CID105403784
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate
SMILESCCCNC1(CC(=O)OC)CCCCC1c1ccccc1
InChIInChI=1S/C18H27NO2/c1-3-13-19-18(14-17(20)21-2)12-8-7-11-16(18)15-9-5-4-6-10-15/h4-6,9-10,16,19H,3,7-8,11-14H2,1-2H3
InChIKeyUDBVVVYLHBBRFV-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate
CID 105401874
methyl 2-[2,3-dimethyl-1-(propylamino)cyclohexyl]acetate
CID 65236117
methyl 4-phenyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796895
ethyl 2-[2-tert-butyl-1-(propylamino)cyclohexyl]acetate
CID 65235828
methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate
CID 105401936
2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid
CID 40501081
1-(ethoxymethyl)-2-phenylcyclohexan-1-ol
CID 79566677
(1-anilino-2-phenylcyclohexyl)methanol
CID 105403088
[2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexyl]methanol
CID 105403081
[(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate
CID 101343776
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516
2-[2-methoxy-1-(propylamino)cyclohexyl]ethanol
CID 106874602

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate?
The IUPAC name of methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate (CID 105403784) is methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate?
The canonical SMILES for methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate is CCCNC1(CC(=O)OC)CCCCC1c1ccccc1.
What is the InChIKey of methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate?
The InChIKey is UDBVVVYLHBBRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-13-19-18(14-17(20)21-2)12-8-7-11-16(18)15-9-5-4-6-10-15/h4-6,9-10,16,19H,3,7-8,11-14H2,1-2H3.
What are the key properties of methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate?
methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate has a molecular weight of 289.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-phenyl-1-(propylamino)cyclohexyl]acetate is sourced from PubChem (CID 105403784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).