1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one

C16H24ClN3O — CID 63070934

IUPAC1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one
SMILESCC(C)CNCc1c(Cl)cccc1N1CCNC(=O)CC1
InChIInChI=1S/C16H24ClN3O/c1-12(2)10-18-11-13-14(17)4-3-5-15(13)20-8-6-16(21)19-7-9-20/h3-5,12,18H,6-11H2,1-2H3,(H,19,21)
InChIKeyGKXVHOCKXMUWNC-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.41
Rot. Bonds5

About 1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one

1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one (PubChem CID 63070934) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one
PubChem CID63070934
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one
SMILESCC(C)CNCc1c(Cl)cccc1N1CCNC(=O)CC1
InChIInChI=1S/C16H24ClN3O/c1-12(2)10-18-11-13-14(17)4-3-5-15(13)20-8-6-16(21)19-7-9-20/h3-5,12,18H,6-11H2,1-2H3,(H,19,21)
InChIKeyGKXVHOCKXMUWNC-UHFFFAOYSA-N
XLogP2.41
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-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 1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one (CID 63070934) is 1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one is CC(C)CNCc1c(Cl)cccc1N1CCNC(=O)CC1.
What is the InChIKey of 1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one?
The InChIKey is GKXVHOCKXMUWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-12(2)10-18-11-13-14(17)4-3-5-15(13)20-8-6-16(21)19-7-9-20/h3-5,12,18H,6-11H2,1-2H3,(H,19,21).
What are the key properties of 1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one?
1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one has a molecular weight of 309.84 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63070934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).