N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide

C23H30N2O3 — CID 28631856

IUPACN-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1ccc(C)c(C)c1
InChIInChI=1S/C23H30N2O3/c1-5-7-14-24-22(26)19-10-8-9-11-20(19)25-23(27)21(6-2)28-18-13-12-16(3)17(4)15-18/h8-13,15,21H,5-7,14H2,1-4H3,(H,24,26)(H,25,27)/t21-/m0/s1
InChIKeyGQDQZFMYDRXZSN-NRFANRHFSA-N
MW382.50 g/mol
LogP4.63
Rot. Bonds9

About N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide

N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide (PubChem CID 28631856) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide
PubChem CID28631856
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC NameN-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1ccc(C)c(C)c1
InChIInChI=1S/C23H30N2O3/c1-5-7-14-24-22(26)19-10-8-9-11-20(19)25-23(27)21(6-2)28-18-13-12-16(3)17(4)15-18/h8-13,15,21H,5-7,14H2,1-4H3,(H,24,26)(H,25,27)/t21-/m0/s1
InChIKeyGQDQZFMYDRXZSN-NRFANRHFSA-N
XLogP4.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 92685868
N-butyl-2-[[(2S)-2-(4-fluorophenoxy)butanoyl]amino]benzamide
CID 28632385
2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide
CID 94018440
2-[2-(3,4-dimethylphenoxy)butanoylamino]-N-(2-methylpropyl)benzamide
CID 46778104
(2R)-N-butyl-2-(3,4-dimethylphenoxy)butanamide
CID 92683627
(2S)-N-butyl-2-(3,4-dimethylphenoxy)butanamide
CID 92683628
2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 94019315
N-(3-methoxypropyl)-2-(2-naphthalen-2-yloxybutanoylamino)benzamide
CID 43909098
N-butyl-2-[[(2R)-2-(2-chlorophenoxy)butanoyl]amino]benzamide
CID 38008825
(2S)-N-(2-chlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 28633690
(2R)-2-(3,4-dimethylphenoxy)-N-naphthalen-1-ylbutanamide
CID 30379357
2-(3,4-dimethylphenoxy)-N-(2,3-dimethylphenyl)butanamide
CID 43916757

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide?
The IUPAC name of N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide (CID 28631856) is N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide.
What is the SMILES notation for N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide?
The canonical SMILES for N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide is CCCCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1ccc(C)c(C)c1.
What is the InChIKey of N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide?
The InChIKey is GQDQZFMYDRXZSN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-5-7-14-24-22(26)19-10-8-9-11-20(19)25-23(27)21(6-2)28-18-13-12-16(3)17(4)15-18/h8-13,15,21H,5-7,14H2,1-4H3,(H,24,26)(H,25,27)/t21-/m0/s1.
What are the key properties of N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide?
N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide has a molecular weight of 382.50 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide is sourced from PubChem (CID 28631856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).