methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate

C17H23ClN2O3 — CID 158840831

IUPACmethyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(Cl)ccc2CN2CCN(C)CC2)CC1
InChIInChI=1S/C17H23ClN2O3/c1-19-7-9-20(10-8-19)12-13-3-4-14(18)11-15(13)23-17(5-6-17)16(21)22-2/h3-4,11H,5-10,12H2,1-2H3
InChIKeyCNIHDTUMEFWBLM-UHFFFAOYSA-N
MW338.84 g/mol
LogP2.17
Rot. Bonds5

About methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate

methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate (PubChem CID 158840831) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate
PubChem CID158840831
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Namemethyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(Cl)ccc2CN2CCN(C)CC2)CC1
InChIInChI=1S/C17H23ClN2O3/c1-19-7-9-20(10-8-19)12-13-3-4-14(18)11-15(13)23-17(5-6-17)16(21)22-2/h3-4,11H,5-10,12H2,1-2H3
InChIKeyCNIHDTUMEFWBLM-UHFFFAOYSA-N
XLogP2.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride
CID 74889821
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896722
N-[2-(2,4-dichlorophenyl)ethyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 112838213
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 60701467
3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride
CID 23073503
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
CID 134548727
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
(5-chloro-2-hydroxyphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31606232

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate (CID 158840831) is methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate is COC(=O)C1(Oc2cc(Cl)ccc2CN2CCN(C)CC2)CC1.
What is the InChIKey of methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate?
The InChIKey is CNIHDTUMEFWBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-19-7-9-20(10-8-19)12-13-3-4-14(18)11-15(13)23-17(5-6-17)16(21)22-2/h3-4,11H,5-10,12H2,1-2H3.
What are the key properties of methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate?
methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate has a molecular weight of 338.84 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]cyclopropane-1-carboxylate is sourced from PubChem (CID 158840831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).