4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one

C19H28N2O3 — CID 118738454

IUPAC4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one
SMILESCCCC(O)CN1CC(C)(C)CN(C(=O)c2ccccc2)CC1=O
InChIInChI=1S/C19H28N2O3/c1-4-8-16(22)11-20-13-19(2,3)14-21(12-17(20)23)18(24)15-9-6-5-7-10-15/h5-7,9-10,16,22H,4,8,11-14H2,1-3H3
InChIKeyCVNIUFDEVDIDRU-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.16
Rot. Bonds5

About 4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one

4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one (PubChem CID 118738454) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one
PubChem CID118738454
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one
SMILESCCCC(O)CN1CC(C)(C)CN(C(=O)c2ccccc2)CC1=O
InChIInChI=1S/C19H28N2O3/c1-4-8-16(22)11-20-13-19(2,3)14-21(12-17(20)23)18(24)15-9-6-5-7-10-15/h5-7,9-10,16,22H,4,8,11-14H2,1-3H3
InChIKeyCVNIUFDEVDIDRU-UHFFFAOYSA-N
XLogP2.16
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one?
The IUPAC name of 4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one (CID 118738454) is 4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one?
The canonical SMILES for 4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one is CCCC(O)CN1CC(C)(C)CN(C(=O)c2ccccc2)CC1=O.
What is the InChIKey of 4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one?
The InChIKey is CVNIUFDEVDIDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-4-8-16(22)11-20-13-19(2,3)14-21(12-17(20)23)18(24)15-9-6-5-7-10-15/h5-7,9-10,16,22H,4,8,11-14H2,1-3H3.
What are the key properties of 4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one?
4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one has a molecular weight of 332.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-(2-hydroxypentyl)-6,6-dimethyl-1,4-diazepan-2-one is sourced from PubChem (CID 118738454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).