[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C16H20Cl2N2O2 — CID 41038064

IUPAC[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)c1
InChIInChI=1S/C16H20Cl2N2O2/c1-15(11-16(15,17)18)14(21)20-8-6-19(7-9-20)12-4-3-5-13(10-12)22-2/h3-5,10H,6-9,11H2,1-2H3/t15-/m0/s1
InChIKeyZJWAHWHRLQTVER-HNNXBMFYSA-N
MW343.25 g/mol
LogP2.93
Rot. Bonds3

About [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 41038064) has the molecular formula C16H20Cl2N2O2 and a molecular weight of 343.25 g/mol. Its IUPAC name is [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID41038064
Molecular FormulaC16H20Cl2N2O2
Molecular Weight343.25 g/mol
Exact Mass342.09
IUPAC Name[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)c1
InChIInChI=1S/C16H20Cl2N2O2/c1-15(11-16(15,17)18)14(21)20-8-6-19(7-9-20)12-4-3-5-13(10-12)22-2/h3-5,10H,6-9,11H2,1-2H3/t15-/m0/s1
InChIKeyZJWAHWHRLQTVER-HNNXBMFYSA-N
XLogP2.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
(2-chloro-3-pyridinyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9372250
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
[4-(dimethylamino)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574396
(2-hydroxy-5-methoxyphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 112789681
N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 9372260
(4-cyclohexylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 46562920
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
3-amino-1-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 60835678
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46469565
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8001578

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 41038064) is [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)c1.
What is the InChIKey of [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is ZJWAHWHRLQTVER-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O2/c1-15(11-16(15,17)18)14(21)20-8-6-19(7-9-20)12-4-3-5-13(10-12)22-2/h3-5,10H,6-9,11H2,1-2H3/t15-/m0/s1.
What are the key properties of [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 343.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 41038064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).