methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C26H33N5O2 — CID 28958060

IUPACmethyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)CCCNc1nc(CN2CCN(c3cccc(C)c3C)CC2)nc2ccccc12
InChIInChI=1S/C26H33N5O2/c1-19-8-6-11-23(20(19)2)31-16-14-30(15-17-31)18-24-28-22-10-5-4-9-21(22)26(29-24)27-13-7-12-25(32)33-3/h4-6,8-11H,7,12-18H2,1-3H3,(H,27,28,29)
InChIKeyXYZWCIFVVQYROU-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.93
Rot. Bonds8

About methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 28958060) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID28958060
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Namemethyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)CCCNc1nc(CN2CCN(c3cccc(C)c3C)CC2)nc2ccccc12
InChIInChI=1S/C26H33N5O2/c1-19-8-6-11-23(20(19)2)31-16-14-30(15-17-31)18-24-28-22-10-5-4-9-21(22)26(29-24)27-13-7-12-25(32)33-3/h4-6,8-11H,7,12-18H2,1-3H3,(H,27,28,29)
InChIKeyXYZWCIFVVQYROU-UHFFFAOYSA-N
XLogP3.93
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate with MolForge

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Related Compounds

methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-4-methylquinolin-2-amine
CID 22998888
N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809357
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 58809774
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide
CID 67631277
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 15985034
(2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 143397292
N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809146
methyl 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765078
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6469246
methyl (2S)-2-[[2-[[4-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809190
methyl 2-[4-(2-methylphenyl)piperazin-1-yl]acetate
CID 22200648

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 28958060) is methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)CCCNc1nc(CN2CCN(c3cccc(C)c3C)CC2)nc2ccccc12.
What is the InChIKey of methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is XYZWCIFVVQYROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19-8-6-11-23(20(19)2)31-16-14-30(15-17-31)18-24-28-22-10-5-4-9-21(22)26(29-24)27-13-7-12-25(32)33-3/h4-6,8-11H,7,12-18H2,1-3H3,(H,27,28,29).
What are the key properties of methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 447.58 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 28958060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).