methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate

C23H29NO3 — CID 22616595

IUPACmethyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(OCC2CCCCC2)c(-c2ccccc2)c1
InChIInChI=1S/C23H29NO3/c1-26-22(25)13-12-18-14-20(19-10-6-3-7-11-19)23(21(24)15-18)27-16-17-8-4-2-5-9-17/h3,6-7,10-11,14-15,17H,2,4-5,8-9,12-13,16,24H2,1H3
InChIKeyUVKPKINGJZRNIP-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.00
Rot. Bonds7

About methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate

methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate (PubChem CID 22616595) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate
PubChem CID22616595
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Namemethyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(OCC2CCCCC2)c(-c2ccccc2)c1
InChIInChI=1S/C23H29NO3/c1-26-22(25)13-12-18-14-20(19-10-6-3-7-11-19)23(21(24)15-18)27-16-17-8-4-2-5-9-17/h3,6-7,10-11,14-15,17H,2,4-5,8-9,12-13,16,24H2,1H3
InChIKeyUVKPKINGJZRNIP-UHFFFAOYSA-N
XLogP5.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
CID 22558773
methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate
CID 22559030
3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid
CID 141008554
methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate
CID 22558618
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
cyclohexylmethyl 3-(4-aminophenyl)propanoate
CID 61314323
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
methyl 4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-phenylbenzoate
CID 20699859
cyclohexylmethyl 2-[(4-phenylbenzoyl)amino]acetate
CID 7854658
3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
CID 68826720
tert-butyl 4-[[3-(3-methoxy-3-oxopropyl)phenoxy]methyl]piperidine-1-carboxylate;cyclopropane
CID 144899236
methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate
CID 22616629

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate?
The IUPAC name of methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate (CID 22616595) is methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate.
What is the SMILES notation for methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate?
The canonical SMILES for methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate is COC(=O)CCc1cc(N)c(OCC2CCCCC2)c(-c2ccccc2)c1.
What is the InChIKey of methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate?
The InChIKey is UVKPKINGJZRNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-26-22(25)13-12-18-14-20(19-10-6-3-7-11-19)23(21(24)15-18)27-16-17-8-4-2-5-9-17/h3,6-7,10-11,14-15,17H,2,4-5,8-9,12-13,16,24H2,1H3.
What are the key properties of methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate?
methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate has a molecular weight of 367.49 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate is sourced from PubChem (CID 22616595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).