methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate

C23H27N3O4 — CID 89447936

IUPACmethyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(-c2ccc(CNC3CC3)cc2)cc1
InChIInChI=1S/C23H27N3O4/c1-24-21(27)20(23(29)30-3)26(2)22(28)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-25-19-12-13-19/h4-11,19-20,25H,12-14H2,1-3H3,(H,24,27)
InChIKeyJLRHUWHWJAKWIB-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.97
Rot. Bonds8

About methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate

methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate (PubChem CID 89447936) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
PubChem CID89447936
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namemethyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(-c2ccc(CNC3CC3)cc2)cc1
InChIInChI=1S/C23H27N3O4/c1-24-21(27)20(23(29)30-3)26(2)22(28)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-25-19-12-13-19/h4-11,19-20,25H,12-14H2,1-3H3,(H,24,27)
InChIKeyJLRHUWHWJAKWIB-UHFFFAOYSA-N
XLogP1.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 71268295
2-[[4-[2-[4-[(cyclopentylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413183
2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 71598732
N-hydroxy-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89448035
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 71273065
2-[[4-[4-(ethoxymethyl)phenyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413355
N-hydroxy-N'-methyl-2-[methyl-[4-(4-propylphenyl)benzoyl]amino]propanediamide
CID 89413598
methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 86679263
2-[[4-(3,4-dimethoxyphenyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413511
2-[[4-(3-fluoro-4-methoxyphenyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89412940
N-benzyl-N'-hydroxy-2-[methyl-(4-phenylbenzoyl)amino]propanediamide
CID 89412989

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate (CID 89447936) is methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate is CNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(-c2ccc(CNC3CC3)cc2)cc1.
What is the InChIKey of methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
The InChIKey is JLRHUWHWJAKWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-24-21(27)20(23(29)30-3)26(2)22(28)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-25-19-12-13-19/h4-11,19-20,25H,12-14H2,1-3H3,(H,24,27).
What are the key properties of methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate has a molecular weight of 409.49 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 89447936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).