4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one

C16H23N3O — CID 102889713

IUPAC4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccc(CNC3CC3)cc2)CC1=O
InChIInChI=1S/C16H23N3O/c1-18-9-2-10-19(12-16(18)20)15-7-3-13(4-8-15)11-17-14-5-6-14/h3-4,7-8,14,17H,2,5-6,9-12H2,1H3
InChIKeyANYJMWZLVRIELX-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.61
Rot. Bonds4

About 4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one

4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102889713) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102889713
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccc(CNC3CC3)cc2)CC1=O
InChIInChI=1S/C16H23N3O/c1-18-9-2-10-19(12-16(18)20)15-7-3-13(4-8-15)11-17-14-5-6-14/h3-4,7-8,14,17H,2,5-6,9-12H2,1H3
InChIKeyANYJMWZLVRIELX-UHFFFAOYSA-N
XLogP1.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.61
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'}

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Related Compounds

4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one
CID 64694312
N-[[4-(4-methylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 63624297
N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 65282584
4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one
CID 117005369
N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
CID 62974165
1-[4-[4-[(cyclopropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 43280982
N-[[4-(3-methylazetidin-1-yl)phenyl]methyl]cyclopropanamine
CID 106913366
4-[4-[(dimethylamino)methyl]phenyl]-1-methylpiperazin-2-one
CID 171624506
N-[[4-(4-ethylpiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 61422129
4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102846620
1-methyl-N-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-amine
CID 61462297
1-[4-[(cyclopropylamino)methyl]phenyl]-4-methylazepan-4-ol
CID 107405481

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one (CID 102889713) is 4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2ccc(CNC3CC3)cc2)CC1=O.
What is the InChIKey of 4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is ANYJMWZLVRIELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-18-9-2-10-19(12-16(18)20)15-7-3-13(4-8-15)11-17-14-5-6-14/h3-4,7-8,14,17H,2,5-6,9-12H2,1H3.
What are the key properties of 4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one?
4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 273.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).