3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid

C21H30N2O4 — CID 132972452

IUPAC3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid
SMILESCC(C)CC(C)(CC(=O)O)C(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H30N2O4/c1-16(2)14-21(3,15-18(24)25)20(27)23-11-7-10-22(12-13-23)19(26)17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,24,25)
InChIKeyFSGUECNZJLRGHM-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.89
Rot. Bonds6

About 3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid

3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid (PubChem CID 132972452) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid
PubChem CID132972452
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid
SMILESCC(C)CC(C)(CC(=O)O)C(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H30N2O4/c1-16(2)14-21(3,15-18(24)25)20(27)23-11-7-10-22(12-13-23)19(26)17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,24,25)
InChIKeyFSGUECNZJLRGHM-UHFFFAOYSA-N
XLogP2.89
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride
CID 120589011
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 86780212
3-amino-1-(4-benzoylpiperazin-1-yl)-3-methylbutan-1-one
CID 64678812
1-(4-benzoylpiperazin-1-yl)-2-methyl-2-phenoxypropan-1-one
CID 110346348
[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-phenylmethanone
CID 63341086
bis(2,2-dimethylpropane);methane;1-(2-methylpropyl)pyridin-2-one;phenyl(piperidin-1-yl)methanone
CID 159841233
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798419
[4-(1-aminopentan-3-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 43252177
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone
CID 78848630

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid?
The IUPAC name of 3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid (CID 132972452) is 3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid.
What is the SMILES notation for 3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid?
The canonical SMILES for 3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid is CC(C)CC(C)(CC(=O)O)C(=O)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid?
The InChIKey is FSGUECNZJLRGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-16(2)14-21(3,15-18(24)25)20(27)23-11-7-10-22(12-13-23)19(26)17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,24,25).
What are the key properties of 3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid?
3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid has a molecular weight of 374.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid is sourced from PubChem (CID 132972452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).