1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one

C15H23N3O — CID 63004166

IUPAC1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one
SMILESCCCNCc1ccccc1N1CCNC(=O)CC1
InChIInChI=1S/C15H23N3O/c1-2-8-16-12-13-5-3-4-6-14(13)18-10-7-15(19)17-9-11-18/h3-6,16H,2,7-12H2,1H3,(H,17,19)
InChIKeyUGHPMTKOVLRCEC-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.51
Rot. Bonds5

About 1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one

1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one (PubChem CID 63004166) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one
PubChem CID63004166
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one
SMILESCCCNCc1ccccc1N1CCNC(=O)CC1
InChIInChI=1S/C15H23N3O/c1-2-8-16-12-13-5-3-4-6-14(13)18-10-7-15(19)17-9-11-18/h3-6,16H,2,7-12H2,1H3,(H,17,19)
InChIKeyUGHPMTKOVLRCEC-UHFFFAOYSA-N
XLogP1.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one (CID 63004166) is 1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one is CCCNCc1ccccc1N1CCNC(=O)CC1.
What is the InChIKey of 1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one?
The InChIKey is UGHPMTKOVLRCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-2-8-16-12-13-5-3-4-6-14(13)18-10-7-15(19)17-9-11-18/h3-6,16H,2,7-12H2,1H3,(H,17,19).
What are the key properties of 1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one?
1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one has a molecular weight of 261.37 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63004166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).