2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide

C22H28ClN3O2 — CID 55728053

IUPAC2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
SMILESCC(Oc1cccc(Cl)c1)C(=O)NCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C22H28ClN3O2/c1-17(28-21-5-3-4-20(23)14-21)22(27)24-15-18-6-8-19(9-7-18)16-26-12-10-25(2)11-13-26/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,27)
InChIKeyVXCMEJIWKWMVAI-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.17
Rot. Bonds7

About 2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide

2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide (PubChem CID 55728053) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
PubChem CID55728053
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
SMILESCC(Oc1cccc(Cl)c1)C(=O)NCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C22H28ClN3O2/c1-17(28-21-5-3-4-20(23)14-21)22(27)24-15-18-6-8-19(9-7-18)16-26-12-10-25(2)11-13-26/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,27)
InChIKeyVXCMEJIWKWMVAI-UHFFFAOYSA-N
XLogP3.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenoxy)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 56551881
2-(3-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 46770109
(2R)-2-(3-chlorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 28575686
(2S)-2-(3-chlorophenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 92675494
(2R)-2-(3-chlorophenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 92675493
(2S)-2-phenoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31592208
(2R)-2-(3-chlorophenoxy)-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]propanamide
CID 95604391
2-(4-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 17482286
N-[4-[[2-(3-chlorophenoxy)propanoylamino]methyl]phenyl]-2-methylpropanamide
CID 51332873
2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]propanamide
CID 55364329
4-[[2-(3-chlorophenoxy)propanoylamino]methyl]-N,N-dimethylbenzamide
CID 46632597
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide (CID 55728053) is 2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide is CC(Oc1cccc(Cl)c1)C(=O)NCc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?
The InChIKey is VXCMEJIWKWMVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-17(28-21-5-3-4-20(23)14-21)22(27)24-15-18-6-8-19(9-7-18)16-26-12-10-25(2)11-13-26/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,27).
What are the key properties of 2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?
2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide has a molecular weight of 401.94 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 55728053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).