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

C16H25N3O — CID 102889685

IUPAC4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one
SMILESCCNCc1ccc(N2CCCN(C)C(=O)C2)cc1C
InChIInChI=1S/C16H25N3O/c1-4-17-11-14-6-7-15(10-13(14)2)19-9-5-8-18(3)16(20)12-19/h6-7,10,17H,4-5,8-9,11-12H2,1-3H3
InChIKeySMLRODXLKPYXES-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.77
Rot. Bonds4

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

4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102889685) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102889685
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one
SMILESCCNCc1ccc(N2CCCN(C)C(=O)C2)cc1C
InChIInChI=1S/C16H25N3O/c1-4-17-11-14-6-7-15(10-13(14)2)19-9-5-8-18(3)16(20)12-19/h6-7,10,17H,4-5,8-9,11-12H2,1-3H3
InChIKeySMLRODXLKPYXES-UHFFFAOYSA-N
XLogP1.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
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'}

Analyze 4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one (CID 102889685) is 4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one is CCNCc1ccc(N2CCCN(C)C(=O)C2)cc1C.
What is the InChIKey of 4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is SMLRODXLKPYXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-17-11-14-6-7-15(10-13(14)2)19-9-5-8-18(3)16(20)12-19/h6-7,10,17H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one?
4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 275.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).