methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate

C20H25NO2 — CID 22823575

IUPACmethyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C20H25NO2/c1-15(21-16(2)18-7-5-4-6-8-18)9-10-17-11-13-19(14-12-17)20(22)23-3/h4-8,11-16,21H,9-10H2,1-3H3/t15?,16-/m0/s1
InChIKeyHTQXTEUUCZCAKV-LYKKTTPLSA-N
MW311.43 g/mol
LogP4.15
Rot. Bonds7

About methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate

methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate (PubChem CID 22823575) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate
PubChem CID22823575
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Namemethyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C20H25NO2/c1-15(21-16(2)18-7-5-4-6-8-18)9-10-17-11-13-19(14-12-17)20(22)23-3/h4-8,11-16,21H,9-10H2,1-3H3/t15?,16-/m0/s1
InChIKeyHTQXTEUUCZCAKV-LYKKTTPLSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-4-[(3S)-3-[[(1S)-1-phenylethyl]amino]butyl]benzamide
CID 56997578
methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
CID 14579287
(2S)-4-phenyl-N-[(1R)-1-phenylethyl]butan-2-amine
CID 12814796
4-(4-methoxyphenyl)-N-(1-phenylethyl)butan-2-amine
CID 19981570
4-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]butan-2-amine
CID 81350768
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81368068
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81367480
methyl (3S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]pentanoate
CID 70071367
methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate
CID 119701393
methyl 4-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]oxybenzoate
CID 7542209
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
CID 70571201
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate?
The IUPAC name of methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate (CID 22823575) is methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate.
What is the SMILES notation for methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate?
The canonical SMILES for methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate is COC(=O)c1ccc(CCC(C)N[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate?
The InChIKey is HTQXTEUUCZCAKV-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H25NO2/c1-15(21-16(2)18-7-5-4-6-8-18)9-10-17-11-13-19(14-12-17)20(22)23-3/h4-8,11-16,21H,9-10H2,1-3H3/t15?,16-/m0/s1.
What are the key properties of methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate?
methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate has a molecular weight of 311.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate is sourced from PubChem (CID 22823575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).