4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one

C14H20ClN3O — CID 65361647

IUPAC4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one
SMILESCNC(C)c1ccc(N2CCCNC(=O)C2)cc1Cl
InChIInChI=1S/C14H20ClN3O/c1-10(16-2)12-5-4-11(8-13(12)15)18-7-3-6-17-14(19)9-18/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyHFDLLFDUIMWNLJ-UHFFFAOYSA-N
MW281.79 g/mol
LogP1.95
Rot. Bonds3

About 4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one

4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one (PubChem CID 65361647) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one
PubChem CID65361647
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one
SMILESCNC(C)c1ccc(N2CCCNC(=O)C2)cc1Cl
InChIInChI=1S/C14H20ClN3O/c1-10(16-2)12-5-4-11(8-13(12)15)18-7-3-6-17-14(19)9-18/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyHFDLLFDUIMWNLJ-UHFFFAOYSA-N
XLogP1.95
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one
CID 103756757
4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one
CID 114064599
4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one
CID 117005295
4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione
CID 66085889
1-[2-chloro-4-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]-N-methylethanamine
CID 102744251
4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one
CID 82971865
4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 79005316
1-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958882
4-(4-ethoxyphenyl)-1,4-diazepan-2-one
CID 117005292
4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one
CID 65366483
4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one
CID 114851937
4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 65363741

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one (CID 65361647) is 4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one is CNC(C)c1ccc(N2CCCNC(=O)C2)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one?
The InChIKey is HFDLLFDUIMWNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-10(16-2)12-5-4-11(8-13(12)15)18-7-3-6-17-14(19)9-18/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H,17,19).
What are the key properties of 4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one?
4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one has a molecular weight of 281.79 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65361647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).