4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide

C21H32N2O3 — CID 55659359

IUPAC4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC1CCOC1
InChIInChI=1S/C21H32N2O3/c1-14(2)18(20(25)22-12-15-10-11-26-13-15)23-19(24)16-6-8-17(9-7-16)21(3,4)5/h6-9,14-15,18H,10-13H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyMMBUZZOFFWJSGP-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.89
Rot. Bonds6

About 4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide

4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide (PubChem CID 55659359) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide
PubChem CID55659359
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC1CCOC1
InChIInChI=1S/C21H32N2O3/c1-14(2)18(20(25)22-12-15-10-11-26-13-15)23-19(24)16-6-8-17(9-7-16)21(3,4)5/h6-9,14-15,18H,10-13H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyMMBUZZOFFWJSGP-UHFFFAOYSA-N
XLogP2.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9208945
4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 98001662
3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 119237337
4-tert-butyl-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2094670
2-methyl-N-(oxolan-3-ylmethyl)propanamide
CID 60757135
N-[1-[(2-tert-butyloxan-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 86971626
2-(aminomethyl)-3-methyl-N-(oxolan-3-ylmethyl)butanamide
CID 62822757
1-(4-tert-butylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43674130
3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid
CID 116537103
(2S)-2-amino-3-methyl-N-(oxolan-3-ylmethyl)butanamide
CID 61179026
4-tert-butyl-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]butan-2-yl]benzamide
CID 30481179
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide (CID 55659359) is 4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC1CCOC1.
What is the InChIKey of 4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide?
The InChIKey is MMBUZZOFFWJSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-14(2)18(20(25)22-12-15-10-11-26-13-15)23-19(24)16-6-8-17(9-7-16)21(3,4)5/h6-9,14-15,18H,10-13H2,1-5H3,(H,22,25)(H,23,24).
What are the key properties of 4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide?
4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide has a molecular weight of 360.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide is sourced from PubChem (CID 55659359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).