methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate

C22H25Cl2N3O4 — CID 17313312

IUPACmethyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H25Cl2N3O4/c1-14(31-20-7-5-16(23)13-17(20)24)21(28)25-18-12-15(22(29)30-3)4-6-19(18)27-10-8-26(2)9-11-27/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)
InChIKeyRMVYVGNERTZEDH-UHFFFAOYSA-N
MW466.37 g/mol
LogP3.94
Rot. Bonds6

About methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate

methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 17313312) has the molecular formula C22H25Cl2N3O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID17313312
Molecular FormulaC22H25Cl2N3O4
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC Namemethyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H25Cl2N3O4/c1-14(31-20-7-5-16(23)13-17(20)24)21(28)25-18-12-15(22(29)30-3)4-6-19(18)27-10-8-26(2)9-11-27/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)
InChIKeyRMVYVGNERTZEDH-UHFFFAOYSA-N
XLogP3.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 2122611
(2R)-2-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 1293927
methyl 4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoate
CID 1010111
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoate
CID 2807434
dimethyl 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 1358412
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
(2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 40836957
(2R)-2-(2,4-dichlorophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 2110698
4-chloro-2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoic acid
CID 2943352
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313569

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate (CID 17313312) is methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is RMVYVGNERTZEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4/c1-14(31-20-7-5-16(23)13-17(20)24)21(28)25-18-12-15(22(29)30-3)4-6-19(18)27-10-8-26(2)9-11-27/h4-7,12-14H,8-11H2,1-3H3,(H,25,28).
What are the key properties of methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 466.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,4-dichlorophenoxy)propanoylamino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 17313312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).