3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one

C23H28N2O2 — CID 1013543

IUPAC3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C23H28N2O2/c26-22(14-12-20-8-3-1-4-9-20)24-16-7-17-25(19-18-24)23(27)15-13-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2
InChIKeyRWRFBMBENUPKPD-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.31
Rot. Bonds6

About 3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one

3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 1013543) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID1013543
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C23H28N2O2/c26-22(14-12-20-8-3-1-4-9-20)24-16-7-17-25(19-18-24)23(27)15-13-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2
InChIKeyRWRFBMBENUPKPD-UHFFFAOYSA-N
XLogP3.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phenylalanylphenylalanylamide
CID 85169
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 23646450
(D)-Phe-(D)-Phe-NH2
CID 7037588
(L)-Phe-(D)-Phe-NH2
CID 7088460
1-(4-Ethylpiperazin-1-yl)-2-phenylethanone
CID 3328378
N-cyclohexyl-N-ethyl-3-phenylpropanamide
CID 670110
N,N-diethyl-2,2-diphenylacetamide
CID 229107
(D)-Phe-(L)-Phe-NH2
CID 7088456
Ethyl 4-(3-phenylpropanoyl)piperazine-1-carboxylate
CID 892301
N-[2-[tert-butyl(methyl)amino]ethyl]-N-methyl-2,2-diphenylacetamide
CID 1900319
N-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-phenylacetamide
CID 2110505
3-phenyl-N-[2-(3-phenylpropanoylamino)propyl]propanamide
CID 2899410

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one (CID 1013543) is 3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is RWRFBMBENUPKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c26-22(14-12-20-8-3-1-4-9-20)24-16-7-17-25(19-18-24)23(27)15-13-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2.
What are the key properties of 3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one?
3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 364.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 1013543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).