N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide

C21H31N3O3 — CID 134061617

IUPACN-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCC(=O)N1CCCN(C(=O)C(CC(C)C)NC(=O)c2ccccc2C)CC1
InChIInChI=1S/C21H31N3O3/c1-15(2)14-19(22-20(26)18-9-6-5-8-16(18)3)21(27)24-11-7-10-23(12-13-24)17(4)25/h5-6,8-9,15,19H,7,10-14H2,1-4H3,(H,22,26)
InChIKeyXWTLGHRTOKZCNI-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.22
Rot. Bonds5

About N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide

N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide (PubChem CID 134061617) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
PubChem CID134061617
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCC(=O)N1CCCN(C(=O)C(CC(C)C)NC(=O)c2ccccc2C)CC1
InChIInChI=1S/C21H31N3O3/c1-15(2)14-19(22-20(26)18-9-6-5-8-16(18)3)21(27)24-11-7-10-23(12-13-24)17(4)25/h5-6,8-9,15,19H,7,10-14H2,1-4H3,(H,22,26)
InChIKeyXWTLGHRTOKZCNI-UHFFFAOYSA-N
XLogP2.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-ethylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 78774150
2-methyl-N-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]benzamide
CID 2712218
2-methyl-N-(4-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl)benzamide
CID 119402573
2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide
CID 43054523
2-methyl-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 9254579
N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 9146696
N-[1-[4-(3-methoxybenzoyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 46570379
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 120807781
2-methyl-N-[(2R)-4-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-2-yl]benzamide
CID 31939528
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide;hydrochloride
CID 120807780
N-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 134055780
2-methyl-N-[4-methyl-1-oxo-1-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pentan-2-yl]benzamide
CID 43017874

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide (CID 134061617) is N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide is CC(=O)N1CCCN(C(=O)C(CC(C)C)NC(=O)c2ccccc2C)CC1.
What is the InChIKey of N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The InChIKey is XWTLGHRTOKZCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-15(2)14-19(22-20(26)18-9-6-5-8-16(18)3)21(27)24-11-7-10-23(12-13-24)17(4)25/h5-6,8-9,15,19H,7,10-14H2,1-4H3,(H,22,26).
What are the key properties of N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide has a molecular weight of 373.50 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 134061617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).