1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one

C12H14ClN3O — CID 80582550

IUPAC1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one
SMILESCn1ccn(CCNc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C12H14ClN3O/c1-15-8-9-16(12(15)17)7-6-14-11-4-2-10(13)3-5-11/h2-5,8-9,14H,6-7H2,1H3
InChIKeyLOTVFKFWBZNNLL-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.95
Rot. Bonds4

About 1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one

1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one (PubChem CID 80582550) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one
PubChem CID80582550
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one
SMILESCn1ccn(CCNc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C12H14ClN3O/c1-15-8-9-16(12(15)17)7-6-14-11-4-2-10(13)3-5-11/h2-5,8-9,14H,6-7H2,1H3
InChIKeyLOTVFKFWBZNNLL-UHFFFAOYSA-N
XLogP1.95
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methylanilino)ethyl]-3-propylimidazol-2-one
CID 80582385
N-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-chloroaniline
CID 62557542
1-[2-(4-fluoroanilino)ethyl]-3-propan-2-ylimidazol-2-one
CID 80582579
4-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573511
1-[2-(4-chloroanilino)ethyl]-6-methylpyridin-2-one
CID 62566026
5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 62566016
1-[(2,5-dichlorophenyl)methyl]-3-methylimidazol-2-one
CID 116624451
4-chloro-N-[2-(6-fluoroindol-1-yl)ethyl]aniline
CID 63505975
3-methyl-1-[2-(4-methylanilino)ethyl]pyridin-2-one
CID 63172665
4-chloro-N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethyl]aniline
CID 62888220
4-chloro-N-(2-morpholin-4-ylethyl)aniline
CID 28580807
4-chloro-N-[2-(4-propan-2-ylpiperidin-1-yl)ethyl]aniline
CID 103503461

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one (CID 80582550) is 1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one is Cn1ccn(CCNc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one?
The InChIKey is LOTVFKFWBZNNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-15-8-9-16(12(15)17)7-6-14-11-4-2-10(13)3-5-11/h2-5,8-9,14H,6-7H2,1H3.
What are the key properties of 1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one?
1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one has a molecular weight of 251.72 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloroanilino)ethyl]-3-methylimidazol-2-one is sourced from PubChem (CID 80582550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).