3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate

C25H42N2O4 — CID 176880645

IUPAC3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCC(C)OC(=O)/C=C/N1CCC(CCCC2CCN(C)CC2)CC1
InChIInChI=1S/C25H42N2O4/c1-4-6-24(28)30-20-14-21(2)31-25(29)13-19-27-17-11-23(12-18-27)8-5-7-22-9-15-26(3)16-10-22/h4,6,13,19,21-23H,5,7-12,14-18,20H2,1-3H3/b6-4+,19-13+
InChIKeyZIDVPYWJQSXSOW-FGXIKOFLSA-N
MW434.62 g/mol
LogP4.17
Rot. Bonds11

About 3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate

3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate (PubChem CID 176880645) has the molecular formula C25H42N2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is 3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate.

Molecular Properties

Compound Name3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate
PubChem CID176880645
Molecular FormulaC25H42N2O4
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC Name3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCC(C)OC(=O)/C=C/N1CCC(CCCC2CCN(C)CC2)CC1
InChIInChI=1S/C25H42N2O4/c1-4-6-24(28)30-20-14-21(2)31-25(29)13-19-27-17-11-23(12-18-27)8-5-7-22-9-15-26(3)16-10-22/h4,6,13,19,21-23H,5,7-12,14-18,20H2,1-3H3/b6-4+,19-13+
InChIKeyZIDVPYWJQSXSOW-FGXIKOFLSA-N
XLogP4.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880473
4-[(E)-3-[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutan-2-yl (E)-3-[5-(5-methoxypentyl)piperazin-2-yl]prop-2-enoate
CID 176880712
3-methylbutyl (Z)-but-2-enoate
CID 93481892
4-but-2-enoyloxybutan-2-yl 3-oxobutanoate
CID 174769698
6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate
CID 176880557
ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate
CID 15300719
2-(1-methylpiperidin-4-yl)ethyl carbamate
CID 141210995
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
4-but-2-enoyloxybutan-2-yl sulfite
CID 174948487
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
methyl 2-methyl-3-(1-methylpyrrolidin-3-yl)propanoate
CID 83980575
1-methyl-4-(3-undecan-6-yloxypropyl)piperidine
CID 174499838

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate?
The IUPAC name of 3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate (CID 176880645) is 3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate.
What is the SMILES notation for 3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate?
The canonical SMILES for 3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate is C/C=C/C(=O)OCCC(C)OC(=O)/C=C/N1CCC(CCCC2CCN(C)CC2)CC1.
What is the InChIKey of 3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate?
The InChIKey is ZIDVPYWJQSXSOW-FGXIKOFLSA-N. The full InChI is InChI=1S/C25H42N2O4/c1-4-6-24(28)30-20-14-21(2)31-25(29)13-19-27-17-11-23(12-18-27)8-5-7-22-9-15-26(3)16-10-22/h4,6,13,19,21-23H,5,7-12,14-18,20H2,1-3H3/b6-4+,19-13+.
What are the key properties of 3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate?
3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate has a molecular weight of 434.62 g/mol, XLogP of 4.17, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate is sourced from PubChem (CID 176880645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).