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

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Related Compounds

N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 534602
N-(3-chloro-2-methylphenyl)acetamide
CID 81969
N-(3-chloro-2-methylphenyl)-3-morpholin-4-ylpropanamide
CID 882910
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 883553
1-[3-(3-Chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 883576
N-(3-chloro-4-methylphenyl)-2-(cyclohexylamino)acetamide
CID 237729
N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide
CID 884446
1-allyl-N-(3-chloro-4-methylphenyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide
CID 1486112
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylcyclopropanecarboxamide
CID 8895033
N-(3-chlorophenyl)-3-(3,5-dimethylpiperidin-1-yl)propanamide
CID 581073
N-(3-chloro-2-methylphenyl)-2-(3-oxopiperazin-2-yl)acetamide
CID 2950283
3'-Chloro-2,2,2'-trimethylpropionanilide
CID 4204423

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).