N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide

C22H36N2O3 — CID 55868555

IUPACN-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
SMILESCCCCOc1ccc(CCNC(=O)C(NC(=O)CC(C)C)C(C)C)cc1
InChIInChI=1S/C22H36N2O3/c1-6-7-14-27-19-10-8-18(9-11-19)12-13-23-22(26)21(17(4)5)24-20(25)15-16(2)3/h8-11,16-17,21H,6-7,12-15H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyZCIFTGPCWJTSCP-UHFFFAOYSA-N
MW376.54 g/mol
LogP3.71
Rot. Bonds12

About N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide

N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide (PubChem CID 55868555) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide.

Molecular Properties

Compound NameN-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
PubChem CID55868555
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC NameN-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
SMILESCCCCOc1ccc(CCNC(=O)C(NC(=O)CC(C)C)C(C)C)cc1
InChIInChI=1S/C22H36N2O3/c1-6-7-14-27-19-10-8-18(9-11-19)12-13-23-22(26)21(17(4)5)24-20(25)15-16(2)3/h8-11,16-17,21H,6-7,12-15H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyZCIFTGPCWJTSCP-UHFFFAOYSA-N
XLogP3.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.71
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

N-[2-(4-ethoxyphenyl)ethyl]-3-methylbutanamide
CID 110788101
(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide
CID 122226234
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879
4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
CID 123512193
3-amino-N-[2-(4-butoxyphenyl)ethyl]propanamide;hydrochloride
CID 119284641
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55337522
N-[2-(2-bromophenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 49003014
butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22856215
3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride
CID 119504149
(2R)-3-methyl-2-[[2-(4-propylphenoxy)acetyl]amino]butanoic acid
CID 9157214
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
4-fluoro-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157888

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
The IUPAC name of N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide (CID 55868555) is N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide.
What is the SMILES notation for N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
The canonical SMILES for N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide is CCCCOc1ccc(CCNC(=O)C(NC(=O)CC(C)C)C(C)C)cc1.
What is the InChIKey of N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
The InChIKey is ZCIFTGPCWJTSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-6-7-14-27-19-10-8-18(9-11-19)12-13-23-22(26)21(17(4)5)24-20(25)15-16(2)3/h8-11,16-17,21H,6-7,12-15H2,1-5H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide has a molecular weight of 376.54 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide is sourced from PubChem (CID 55868555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).