methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate

C19H24Cl2N4O4 — CID 30599791

IUPACmethyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESC=CCNC(=O)CN1CCN(CC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)OC)CC1
InChIInChI=1S/C19H24Cl2N4O4/c1-3-4-22-16(26)11-24-5-7-25(8-6-24)12-17(27)23-18-14(19(28)29-2)9-13(20)10-15(18)21/h3,9-10H,1,4-8,11-12H2,2H3,(H,22,26)(H,23,27)
InChIKeyWFAOZCHYSRPNDM-UHFFFAOYSA-N
MW443.33 g/mol
LogP1.64
Rot. Bonds8

About methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate

methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 30599791) has the molecular formula C19H24Cl2N4O4 and a molecular weight of 443.33 g/mol. Its IUPAC name is methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate
PubChem CID30599791
Molecular FormulaC19H24Cl2N4O4
Molecular Weight443.33 g/mol
Exact Mass442.12
IUPAC Namemethyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESC=CCNC(=O)CN1CCN(CC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)OC)CC1
InChIInChI=1S/C19H24Cl2N4O4/c1-3-4-22-16(26)11-24-5-7-25(8-6-24)12-17(27)23-18-14(19(28)29-2)9-13(20)10-15(18)21/h3,9-10H,1,4-8,11-12H2,2H3,(H,22,26)(H,23,27)
InChIKeyWFAOZCHYSRPNDM-UHFFFAOYSA-N
XLogP1.64
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate
CID 36597434
2-[4-[2-(2,5-dichloroanilino)-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 46663083
methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate
CID 46516315
2-(but-3-enoylamino)-3,5-dichlorobenzoic acid
CID 55103432
2-[4-(methylaminomethyl)piperidin-1-yl]-N-(2,4,6-trichlorophenyl)acetamide
CID 119922480
N-(2-chlorophenyl)-2-[4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperazin-1-yl]acetamide
CID 29161558
2-[4-(ethylaminomethyl)piperidin-1-yl]-N-(2,4,6-trichlorophenyl)acetamide;hydrochloride
CID 119928016
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 60711965
3,5-dichloro-2-(prop-2-enylamino)benzoic acid
CID 2424073
2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55462140
methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8530313
3,5-dichloro-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoic acid
CID 43153756

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate (CID 30599791) is methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate is C=CCNC(=O)CN1CCN(CC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)OC)CC1.
What is the InChIKey of methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is WFAOZCHYSRPNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4O4/c1-3-4-22-16(26)11-24-5-7-25(8-6-24)12-17(27)23-18-14(19(28)29-2)9-13(20)10-15(18)21/h3,9-10H,1,4-8,11-12H2,2H3,(H,22,26)(H,23,27).
What are the key properties of methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate?
methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 443.33 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 30599791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).