methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate

C20H28N2O3 — CID 59682131

IUPACmethyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate
SMILESC=CC(Cc1ccc(NC(=O)CCC2CCNCC2)cc1)C(=O)OC
InChIInChI=1S/C20H28N2O3/c1-3-17(20(24)25-2)14-16-4-7-18(8-5-16)22-19(23)9-6-15-10-12-21-13-11-15/h3-5,7-8,15,17,21H,1,6,9-14H2,2H3,(H,22,23)
InChIKeyKMHNIGRUPJPBHX-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.92
Rot. Bonds8

About methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate

methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate (PubChem CID 59682131) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate
PubChem CID59682131
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Namemethyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate
SMILESC=CC(Cc1ccc(NC(=O)CCC2CCNCC2)cc1)C(=O)OC
InChIInChI=1S/C20H28N2O3/c1-3-17(20(24)25-2)14-16-4-7-18(8-5-16)22-19(23)9-6-15-10-12-21-13-11-15/h3-5,7-8,15,17,21H,1,6,9-14H2,2H3,(H,22,23)
InChIKeyKMHNIGRUPJPBHX-UHFFFAOYSA-N
XLogP2.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate with MolForge

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Related Compounds

N-[4-(methoxymethyl)phenyl]-3-piperidin-4-ylpropanamide
CID 175746452
N-[4-(2-amino-2-oxoethyl)phenyl]-3-piperidin-4-ylpropanamide
CID 62212099
N-(4-methylsulfanylphenyl)-3-piperidin-4-ylpropanamide
CID 62211363
N-[4-(difluoromethoxy)phenyl]-3-piperidin-4-ylpropanamide
CID 62210859
N-(4-methylsulfonylphenyl)-3-piperidin-4-ylpropanamide
CID 62211718
N-(3,5-dimethoxyphenyl)-3-piperidin-4-ylpropanamide
CID 62210135
methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate
CID 163619639
N-(3,5-difluorophenyl)-3-piperidin-4-ylpropanamide
CID 62210143
3-cyclopentyl-N-(4-methoxyphenyl)propanamide
CID 835546
N-(3-bromo-4-fluorophenyl)-3-piperidin-4-ylpropanamide
CID 115870611
3-piperidin-4-yl-N-quinoxalin-6-ylpropanamide
CID 62211768
N-[3-(difluoromethoxy)phenyl]-3-piperidin-4-ylpropanamide
CID 62210707

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate?
The IUPAC name of methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate (CID 59682131) is methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate.
What is the SMILES notation for methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate?
The canonical SMILES for methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate is C=CC(Cc1ccc(NC(=O)CCC2CCNCC2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate?
The InChIKey is KMHNIGRUPJPBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-17(20(24)25-2)14-16-4-7-18(8-5-16)22-19(23)9-6-15-10-12-21-13-11-15/h3-5,7-8,15,17,21H,1,6,9-14H2,2H3,(H,22,23).
What are the key properties of methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate?
methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate has a molecular weight of 344.46 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-piperidin-4-ylpropanoylamino)phenyl]methyl]but-3-enoate is sourced from PubChem (CID 59682131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).