4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid

C16H22N2O3 — CID 2761126

IUPAC4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O3/c19-15(7-8-16(20)21)18-10-4-9-17(11-12-18)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,20,21)
InChIKeyHRFXOPMABCMNTB-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.59
Rot. Bonds5

About 4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid

4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid (PubChem CID 2761126) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
PubChem CID2761126
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O3/c19-15(7-8-16(20)21)18-10-4-9-17(11-12-18)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,20,21)
InChIKeyHRFXOPMABCMNTB-UHFFFAOYSA-N
XLogP1.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid (CID 2761126) is 4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid?
The InChIKey is HRFXOPMABCMNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(7-8-16(20)21)18-10-4-9-17(11-12-18)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,20,21).
What are the key properties of 4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid?
4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 2761126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).