1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one

C15H23N3O — CID 55136222

IUPAC1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one
SMILESCc1cccc(C(C(C)N)N2CCNC(=O)CC2)c1
InChIInChI=1S/C15H23N3O/c1-11-4-3-5-13(10-11)15(12(2)16)18-8-6-14(19)17-7-9-18/h3-5,10,12,15H,6-9,16H2,1-2H3,(H,17,19)
InChIKeyAFLHRDRONUETTL-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.21
Rot. Bonds3

About 1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one

1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one (PubChem CID 55136222) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one
PubChem CID55136222
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one
SMILESCc1cccc(C(C(C)N)N2CCNC(=O)CC2)c1
InChIInChI=1S/C15H23N3O/c1-11-4-3-5-13(10-11)15(12(2)16)18-8-6-14(19)17-7-9-18/h3-5,10,12,15H,6-9,16H2,1-2H3,(H,17,19)
InChIKeyAFLHRDRONUETTL-UHFFFAOYSA-N
XLogP1.21
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione
CID 66085437
1-(4,4-dimethylpiperidin-1-yl)-1-(3-methylphenyl)propan-2-amine
CID 62937541
1-(3,4-dimethylpyrrolidin-1-yl)-1-(3-methylphenyl)propan-2-amine
CID 79188749
4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one
CID 65361473
1-[(1S)-1-(3-methylphenyl)ethyl]piperazine
CID 92754613
1-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)propan-2-amine
CID 55019574
4-[2-amino-1-(3-fluorophenyl)butyl]piperazin-2-one
CID 55020579
1-(3-methoxy-3-methylpiperidin-1-yl)-1-(3-methylphenyl)propan-2-amine
CID 107390702
1-(3-methylphenyl)-1,4-diazocan-5-one
CID 117015438
1-[4-[(1S)-1-aminoethyl]phenyl]-1,4-diazepan-5-one
CID 63369103
N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide
CID 63002831
1-[(2R)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one
CID 97236507

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one (CID 55136222) is 1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one is Cc1cccc(C(C(C)N)N2CCNC(=O)CC2)c1.
What is the InChIKey of 1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one?
The InChIKey is AFLHRDRONUETTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11-4-3-5-13(10-11)15(12(2)16)18-8-6-14(19)17-7-9-18/h3-5,10,12,15H,6-9,16H2,1-2H3,(H,17,19).
What are the key properties of 1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one?
1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one has a molecular weight of 261.37 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one is sourced from PubChem (CID 55136222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).