3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one

C12H19ClN4O — CID 122582739

IUPAC3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one
SMILESCNC1CN(C(=O)CCc2nccn2CCCl)C1
InChIInChI=1S/C12H19ClN4O/c1-14-10-8-17(9-10)12(18)3-2-11-15-5-7-16(11)6-4-13/h5,7,10,14H,2-4,6,8-9H2,1H3
InChIKeyJVQJMVMMAXQNNA-UHFFFAOYSA-N
MW270.76 g/mol
LogP0.48
Rot. Bonds6

About 3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one

3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one (PubChem CID 122582739) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one
PubChem CID122582739
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one
SMILESCNC1CN(C(=O)CCc2nccn2CCCl)C1
InChIInChI=1S/C12H19ClN4O/c1-14-10-8-17(9-10)12(18)3-2-11-15-5-7-16(11)6-4-13/h5,7,10,14H,2-4,6,8-9H2,1H3
InChIKeyJVQJMVMMAXQNNA-UHFFFAOYSA-N
XLogP0.48
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(methylamino)azetidin-1-yl]-3-[1-(2-propan-2-yloxyethyl)imidazol-2-yl]propan-1-one
CID 122582733
cyclopropylmethyl 3-[2-[3-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoate;methane
CID 159389215
3-[1-(2-aminoethyl)imidazol-2-yl]-1-(4-hydrazinylpiperidin-1-yl)propan-1-one
CID 122448182
1-[3-(dimethylamino)azetidin-1-yl]-3-[1-(2-ethoxyethyl)imidazol-2-yl]propan-1-one
CID 134220583
1-[3-(dimethylamino)azetidin-1-yl]-3-[1-(2-propan-2-yloxyethyl)imidazol-2-yl]propan-1-one
CID 134220611
3-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid
CID 121452441
3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride
CID 121452438
3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561527
3-(1-butylimidazol-2-yl)-1-[4-(diethylamino)piperidin-1-yl]propan-1-one
CID 139544025
1-[3-(dimethylamino)piperidin-1-yl]-3-[1-(2-methoxyethyl)imidazol-2-yl]propan-1-one
CID 122582722
(3S,4R)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70757023
3-[1-[2-(aminodiazenyl)ethyl]imidazol-2-yl]-1-[4-(aminodiazenyl)piperidin-1-yl]propan-1-one
CID 122448187

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one (CID 122582739) is 3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one is CNC1CN(C(=O)CCc2nccn2CCCl)C1.
What is the InChIKey of 3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one?
The InChIKey is JVQJMVMMAXQNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-14-10-8-17(9-10)12(18)3-2-11-15-5-7-16(11)6-4-13/h5,7,10,14H,2-4,6,8-9H2,1H3.
What are the key properties of 3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one?
3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one has a molecular weight of 270.76 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloroethyl)imidazol-2-yl]-1-[3-(methylamino)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 122582739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).