[(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate

C22H29NO3 — CID 71130214

IUPAC[(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)OC[C@H](Cc2ccccc2)N(C)C)c1
InChIInChI=1S/C22H29NO3/c1-4-5-14-25-21-13-9-12-19(16-21)22(24)26-17-20(23(2)3)15-18-10-7-6-8-11-18/h6-13,16,20H,4-5,14-15,17H2,1-3H3/t20-/m0/s1
InChIKeyHJZLMZVVYOJVKP-FQEVSTJZSA-N
MW355.48 g/mol
LogP4.20
Rot. Bonds10

About [(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate

[(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate (PubChem CID 71130214) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is [(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate.

Molecular Properties

Compound Name[(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate
PubChem CID71130214
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name[(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)OC[C@H](Cc2ccccc2)N(C)C)c1
InChIInChI=1S/C22H29NO3/c1-4-5-14-25-21-13-9-12-19(16-21)22(24)26-17-20(23(2)3)15-18-10-7-6-8-11-18/h6-13,16,20H,4-5,14-15,17H2,1-3H3/t20-/m0/s1
InChIKeyHJZLMZVVYOJVKP-FQEVSTJZSA-N
XLogP4.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17171202
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
[2-(3-butoxyphenyl)-1-phenylethyl] carbamate
CID 69173726
2-[3-[methyl(1-phenylbutan-2-yl)carbamoyl]phenoxy]acetic acid
CID 119186656
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
(2-methylphenyl) 3-butoxybenzoate
CID 23012315
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
methyl 3-octoxybenzoate
CID 72706029
2-(3-butoxyphenoxy)-1-phenylethanone
CID 15692245
[(2S)-2-(dimethylamino)-4-methylpentyl] 4-amino-3-butoxybenzoate
CID 24992881

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate?
The IUPAC name of [(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate (CID 71130214) is [(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate.
What is the SMILES notation for [(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate?
The canonical SMILES for [(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate is CCCCOc1cccc(C(=O)OC[C@H](Cc2ccccc2)N(C)C)c1.
What is the InChIKey of [(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate?
The InChIKey is HJZLMZVVYOJVKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29NO3/c1-4-5-14-25-21-13-9-12-19(16-21)22(24)26-17-20(23(2)3)15-18-10-7-6-8-11-18/h6-13,16,20H,4-5,14-15,17H2,1-3H3/t20-/m0/s1.
What are the key properties of [(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate?
[(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate has a molecular weight of 355.48 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dimethylamino)-3-phenylpropyl] 3-butoxybenzoate is sourced from PubChem (CID 71130214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).