5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one

C19H28N2O2 — CID 110201364

IUPAC5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)CCCc2ccccc2)CCCCCCN1
InChIInChI=1S/C19H28N2O2/c22-18-13-16-21(15-7-2-1-6-14-20-18)19(23)12-8-11-17-9-4-3-5-10-17/h3-5,9-10H,1-2,6-8,11-16H2,(H,20,22)
InChIKeyDYRBFVRSJRGKFN-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.92
Rot. Bonds4

About 5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one

5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one (PubChem CID 110201364) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
PubChem CID110201364
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)CCCc2ccccc2)CCCCCCN1
InChIInChI=1S/C19H28N2O2/c22-18-13-16-21(15-7-2-1-6-14-20-18)19(23)12-8-11-17-9-4-3-5-10-17/h3-5,9-10H,1-2,6-8,11-16H2,(H,20,22)
InChIKeyDYRBFVRSJRGKFN-UHFFFAOYSA-N
XLogP2.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
1-(4-hydroxyiminopiperidin-1-yl)-4-phenylbutan-1-one
CID 43119536
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one
CID 55154739
5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201685
1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one
CID 109030919
1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one
CID 62045405
1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one
CID 137336213
N-benzyl-4-(4-oxo-1,5-diazacycloundecane-1-carbonyl)piperidine-1-carboxamide
CID 110201725
4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 87010718
1-[2-(4-phenylphenyl)acetyl]-1,4-diazepan-5-one
CID 71943621
4-phenyl-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
CID 110202198

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one (CID 110201364) is 5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one is O=C1CCN(C(=O)CCCc2ccccc2)CCCCCCN1.
What is the InChIKey of 5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one?
The InChIKey is DYRBFVRSJRGKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c22-18-13-16-21(15-7-2-1-6-14-20-18)19(23)12-8-11-17-9-4-3-5-10-17/h3-5,9-10H,1-2,6-8,11-16H2,(H,20,22).
What are the key properties of 5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one?
5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one has a molecular weight of 316.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).