4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide

C21H33N3O2 — CID 119418511

IUPAC4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCCNCC1
InChIInChI=1S/C21H33N3O2/c1-15(2)18(20(26)24-13-6-11-22-12-14-24)23-19(25)16-7-9-17(10-8-16)21(3,4)5/h7-10,15,18,22H,6,11-14H2,1-5H3,(H,23,25)
InChIKeyXRLAAGUWLUDBBH-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.56
Rot. Bonds4

About 4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide

4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 119418511) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID119418511
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCCNCC1
InChIInChI=1S/C21H33N3O2/c1-15(2)18(20(26)24-13-6-11-22-12-14-24)23-19(25)16-7-9-17(10-8-16)21(3,4)5/h7-10,15,18,22H,6,11-14H2,1-5H3,(H,23,25)
InChIKeyXRLAAGUWLUDBBH-UHFFFAOYSA-N
XLogP2.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 9115909
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119416007
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 120656553
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 119415508
4-ethoxy-N-(3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl)benzamide
CID 119403546
4-tert-butyl-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119563820
4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 55437877
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 26384928
4-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119414074
4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide
CID 70822677

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide (CID 119418511) is 4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCCNCC1.
What is the InChIKey of 4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is XRLAAGUWLUDBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-15(2)18(20(26)24-13-6-11-22-12-14-24)23-19(25)16-7-9-17(10-8-16)21(3,4)5/h7-10,15,18,22H,6,11-14H2,1-5H3,(H,23,25).
What are the key properties of 4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 359.51 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 119418511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).