methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate

C18H28N4O3 — CID 4900081

IUPACmethyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C
InChIInChI=1S/C18H28N4O3/c1-13(2)16(17(23)25-4)20-18(24)19-14-5-7-15(8-6-14)22-11-9-21(3)10-12-22/h5-8,13,16H,9-12H2,1-4H3,(H2,19,20,24)
InChIKeyZBAVHMNGEQNWSV-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.76
Rot. Bonds5

About methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate

methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate (PubChem CID 4900081) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
PubChem CID4900081
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Namemethyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C
InChIInChI=1S/C18H28N4O3/c1-13(2)16(17(23)25-4)20-18(24)19-14-5-7-15(8-6-14)22-11-9-21(3)10-12-22/h5-8,13,16H,9-12H2,1-4H3,(H2,19,20,24)
InChIKeyZBAVHMNGEQNWSV-UHFFFAOYSA-N
XLogP1.76
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate
CID 4908591
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
CID 61340214
3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid
CID 4899729
methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
CID 4680673
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 58441741
1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 51945508
methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 58412987
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 51945516

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate (CID 4900081) is methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate is COC(=O)C(NC(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate?
The InChIKey is ZBAVHMNGEQNWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13(2)16(17(23)25-4)20-18(24)19-14-5-7-15(8-6-14)22-11-9-21(3)10-12-22/h5-8,13,16H,9-12H2,1-4H3,(H2,19,20,24).
What are the key properties of methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate?
methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate has a molecular weight of 348.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate is sourced from PubChem (CID 4900081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).