4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide

C23H31NO2 — CID 99994651

IUPAC4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide
SMILESCCCOc1ccccc1CCCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H31NO2/c1-5-17-26-21-11-7-6-9-18(21)10-8-16-24-22(25)19-12-14-20(15-13-19)23(2,3)4/h6-7,9,11-15H,5,8,10,16-17H2,1-4H3,(H,24,25)
InChIKeyINYMKTVLETWBAK-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.14
Rot. Bonds8

About 4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide

4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide (PubChem CID 99994651) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide
PubChem CID99994651
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide
SMILESCCCOc1ccccc1CCCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H31NO2/c1-5-17-26-21-11-7-6-9-18(21)10-8-16-24-22(25)19-12-14-20(15-13-19)23(2,3)4/h6-7,9,11-15H,5,8,10,16-17H2,1-4H3,(H,24,25)
InChIKeyINYMKTVLETWBAK-UHFFFAOYSA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 100532843
2,4-dimethyl-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 100688787
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 100586083
2-(2-methylphenoxy)-N-[3-(2-propoxyphenyl)propyl]butanamide
CID 132655453
3,4-dimethoxy-N-[3-(2-methoxyphenyl)propyl]benzamide
CID 99995361
4-tert-butyl-N-nonylbenzamide
CID 4642451
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-propoxyphenyl)propyl]piperidine-4-carboxamide
CID 38145232
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
4-(dimethylsulfamoyl)-N-[2-(2-propylphenoxy)ethyl]benzamide
CID 38113944
4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one
CID 113438515
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-ethoxyphenyl)propyl]benzamide
CID 100585299
N-butyl-4-propoxybenzamide
CID 17142951

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide (CID 99994651) is 4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide is CCCOc1ccccc1CCCNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide?
The InChIKey is INYMKTVLETWBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-5-17-26-21-11-7-6-9-18(21)10-8-16-24-22(25)19-12-14-20(15-13-19)23(2,3)4/h6-7,9,11-15H,5,8,10,16-17H2,1-4H3,(H,24,25).
What are the key properties of 4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide?
4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide has a molecular weight of 353.51 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide is sourced from PubChem (CID 99994651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).