4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one

C17H26N2O2 — CID 167768314

IUPAC4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCOc1ccc(CN2CCC(=O)N(C)CC2)cc1C
InChIInChI=1S/C17H26N2O2/c1-4-11-21-16-6-5-15(12-14(16)2)13-19-8-7-17(20)18(3)9-10-19/h5-6,12H,4,7-11,13H2,1-3H3
InChIKeyLSOPMSAVYVNTIW-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.45
Rot. Bonds5

About 4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one

4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 167768314) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID167768314
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCOc1ccc(CN2CCC(=O)N(C)CC2)cc1C
InChIInChI=1S/C17H26N2O2/c1-4-11-21-16-6-5-15(12-14(16)2)13-19-8-7-17(20)18(3)9-10-19/h5-6,12H,4,7-11,13H2,1-3H3
InChIKeyLSOPMSAVYVNTIW-UHFFFAOYSA-N
XLogP2.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one (CID 167768314) is 4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one is CCCOc1ccc(CN2CCC(=O)N(C)CC2)cc1C.
What is the InChIKey of 4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is LSOPMSAVYVNTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-11-21-16-6-5-15(12-14(16)2)13-19-8-7-17(20)18(3)9-10-19/h5-6,12H,4,7-11,13H2,1-3H3.
What are the key properties of 4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one?
4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 290.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 167768314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).