3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one

C17H26N2O — CID 110873807

IUPAC3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C17H26N2O/c1-17(2,3)14-16(20)19-11-7-10-18(12-13-19)15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3
InChIKeyILAJJAQKDRNPEV-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.16
Rot. Bonds2

About 3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one

3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 110873807) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID110873807
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C17H26N2O/c1-17(2,3)14-16(20)19-11-7-10-18(12-13-19)15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3
InChIKeyILAJJAQKDRNPEV-UHFFFAOYSA-N
XLogP3.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 5136113
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1056059
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
CID 119860823
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
CID 120564928
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
CID 42767096
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one (CID 110873807) is 3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one is CC(C)(C)CC(=O)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of 3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is ILAJJAQKDRNPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2,3)14-16(20)19-11-7-10-18(12-13-19)15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one?
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 110873807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).