4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one

C15H23N3O — CID 65366483

IUPAC4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one
SMILESCCNCc1ccc(N2CCCNC(=O)C2)cc1C
InChIInChI=1S/C15H23N3O/c1-3-16-10-13-5-6-14(9-12(13)2)18-8-4-7-17-15(19)11-18/h5-6,9,16H,3-4,7-8,10-11H2,1-2H3,(H,17,19)
InChIKeyGRBBEYHQNLCGST-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.43
Rot. Bonds4

About 4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one

4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one (PubChem CID 65366483) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one
PubChem CID65366483
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one
SMILESCCNCc1ccc(N2CCCNC(=O)C2)cc1C
InChIInChI=1S/C15H23N3O/c1-3-16-10-13-5-6-14(9-12(13)2)18-8-4-7-17-15(19)11-18/h5-6,9,16H,3-4,7-8,10-11H2,1-2H3,(H,17,19)
InChIKeyGRBBEYHQNLCGST-UHFFFAOYSA-N
XLogP1.43
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one (CID 65366483) is 4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one is CCNCc1ccc(N2CCCNC(=O)C2)cc1C.
What is the InChIKey of 4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one?
The InChIKey is GRBBEYHQNLCGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-3-16-10-13-5-6-14(9-12(13)2)18-8-4-7-17-15(19)11-18/h5-6,9,16H,3-4,7-8,10-11H2,1-2H3,(H,17,19).
What are the key properties of 4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one?
4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one has a molecular weight of 261.37 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).