1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one

C13H16Cl2N2O — CID 101156578

IUPAC1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one
SMILESO=C1CCN1c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H16Cl2N2O/c14-6-9-16(10-7-15)11-1-3-12(4-2-11)17-8-5-13(17)18/h1-4H,5-10H2
InChIKeyIWXSOAHMFZBSJL-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.71
Rot. Bonds6

About 1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one

1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one (PubChem CID 101156578) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one
PubChem CID101156578
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one
SMILESO=C1CCN1c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H16Cl2N2O/c14-6-9-16(10-7-15)11-1-3-12(4-2-11)17-8-5-13(17)18/h1-4H,5-10H2
InChIKeyIWXSOAHMFZBSJL-UHFFFAOYSA-N
XLogP2.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one
CID 135427739
1-[4-(2,3-dihydro-1H-inden-2-ylmethyl)phenyl]azetidin-2-one
CID 71583395
1-[4-(methylamino)phenyl]pyrrolidin-2-one
CID 54310012
1-(4-aminophenyl)piperidin-2-one
CID 11458178
1-(4-aminophenyl)azepan-2-one
CID 58962781
ethane;1-(4-methylphenyl)pyrrolidin-2-one
CID 143607645
(E)-N-[4-(diethylamino)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46410099
1-(3-amino-4-bromophenyl)azetidin-2-one
CID 107342133
1-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]pyrrolidin-2-one
CID 138546575
4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one
CID 168507124

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one (CID 101156578) is 1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one is O=C1CCN1c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one?
The InChIKey is IWXSOAHMFZBSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c14-6-9-16(10-7-15)11-1-3-12(4-2-11)17-8-5-13(17)18/h1-4H,5-10H2.
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one?
1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one has a molecular weight of 287.19 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-chloroethyl)amino]phenyl]azetidin-2-one is sourced from PubChem (CID 101156578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).