methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate

C28H39N5O3 — CID 10300247

IUPACmethyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate
SMILESC=C(CN1CCNCC1)CN(CCNCCc1cccc(C)c1)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C28H39N5O3/c1-22-6-4-7-24(18-22)10-11-29-14-17-33(21-23(2)20-32-15-12-30-13-16-32)28(35)31-26-9-5-8-25(19-26)27(34)36-3/h4-9,18-19,29-30H,2,10-17,20-21H2,1,3H3,(H,31,35)
InChIKeyARQUWZYVOXFRCE-UHFFFAOYSA-N
MW493.65 g/mol
LogP2.91
Rot. Bonds12

About methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate

methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate (PubChem CID 10300247) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate
PubChem CID10300247
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Namemethyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate
SMILESC=C(CN1CCNCC1)CN(CCNCCc1cccc(C)c1)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C28H39N5O3/c1-22-6-4-7-24(18-22)10-11-29-14-17-33(21-23(2)20-32-15-12-30-13-16-32)28(35)31-26-9-5-8-25(19-26)27(34)36-3/h4-9,18-19,29-30H,2,10-17,20-21H2,1,3H3,(H,31,35)
InChIKeyARQUWZYVOXFRCE-UHFFFAOYSA-N
XLogP2.91
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate with MolForge

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Related Compounds

3-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
CID 10203525
1-(2,2-diphenylethyl)-3-(3-methoxyphenyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
CID 10277770
2-(3-methylphenyl)-N-(piperazin-1-ylmethyl)ethanamine
CID 115230156
3-(2-phenylethyl)-1-[(3-phenylphenyl)methyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
CID 69028802
methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
1-[2-(3-methylphenyl)prop-2-enyl]piperazine
CID 82509183
3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid
CID 69026514
methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate
CID 69028843
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716
methyl 3-[[ethyl(methyl)carbamoyl]amino]benzoate
CID 78916676
1-methyl-3-(3-methylphenyl)-1-(2-oxo-2-piperazin-1-ylethyl)urea
CID 43604055
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate (CID 10300247) is methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate is C=C(CN1CCNCC1)CN(CCNCCc1cccc(C)c1)C(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate?
The InChIKey is ARQUWZYVOXFRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-22-6-4-7-24(18-22)10-11-29-14-17-33(21-23(2)20-32-15-12-30-13-16-32)28(35)31-26-9-5-8-25(19-26)27(34)36-3/h4-9,18-19,29-30H,2,10-17,20-21H2,1,3H3,(H,31,35).
What are the key properties of methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate?
methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate has a molecular weight of 493.65 g/mol, XLogP of 2.91, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 10300247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).