[2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate

C23H31NO3 — CID 90837763

IUPAC[2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate
SMILESCCCCOc1cccc(CC(OC(=O)NC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C23H31NO3/c1-5-6-15-26-20-14-10-11-18(16-20)17-21(19-12-8-7-9-13-19)27-22(25)24-23(2,3)4/h7-14,16,21H,5-6,15,17H2,1-4H3,(H,24,25)
InChIKeyDRKIXPSTVPMDNP-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.67
Rot. Bonds8

About [2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate

[2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate (PubChem CID 90837763) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is [2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate
PubChem CID90837763
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name[2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate
SMILESCCCCOc1cccc(CC(OC(=O)NC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C23H31NO3/c1-5-6-15-26-20-14-10-11-18(16-20)17-21(19-12-8-7-9-13-19)27-22(25)24-23(2,3)4/h7-14,16,21H,5-6,15,17H2,1-4H3,(H,24,25)
InChIKeyDRKIXPSTVPMDNP-UHFFFAOYSA-N
XLogP5.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-butoxyphenyl)-1-phenylethyl] carbamate
CID 69173726
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
methyl 2-amino-3-(3-pentoxyphenyl)propanoate
CID 170883873
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687022
1-(3-butoxyphenyl)butan-2-one
CID 82161239
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
(2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 119714525
3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687005
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid
CID 22680332
[(1R)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate
CID 175207892

Frequently Asked Questions

What is the IUPAC name of [2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate?
The IUPAC name of [2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate (CID 90837763) is [2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate?
The canonical SMILES for [2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate is CCCCOc1cccc(CC(OC(=O)NC(C)(C)C)c2ccccc2)c1.
What is the InChIKey of [2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate?
The InChIKey is DRKIXPSTVPMDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-5-6-15-26-20-14-10-11-18(16-20)17-21(19-12-8-7-9-13-19)27-22(25)24-23(2,3)4/h7-14,16,21H,5-6,15,17H2,1-4H3,(H,24,25).
What are the key properties of [2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate?
[2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate has a molecular weight of 369.51 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate is sourced from PubChem (CID 90837763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).