2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C26H37N5O3 — CID 174197228

IUPAC2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESC=Cc1ccc(OCC2CCCCN2Cc2cnc[nH]2)cc1CN(C)C(CCC=O)C(=O)NC
InChIInChI=1S/C26H37N5O3/c1-4-20-10-11-24(14-21(20)16-30(3)25(9-7-13-32)26(33)27-2)34-18-23-8-5-6-12-31(23)17-22-15-28-19-29-22/h4,10-11,13-15,19,23,25H,1,5-9,12,16-18H2,2-3H3,(H,27,33)(H,28,29)
InChIKeyKVHDQXBPCJFKMU-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.01
Rot. Bonds13

About 2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 174197228) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
PubChem CID174197228
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESC=Cc1ccc(OCC2CCCCN2Cc2cnc[nH]2)cc1CN(C)C(CCC=O)C(=O)NC
InChIInChI=1S/C26H37N5O3/c1-4-20-10-11-24(14-21(20)16-30(3)25(9-7-13-32)26(33)27-2)34-18-23-8-5-6-12-31(23)17-22-15-28-19-29-22/h4,10-11,13-15,19,23,25H,1,5-9,12,16-18H2,2-3H3,(H,27,33)(H,28,29)
InChIKeyKVHDQXBPCJFKMU-UHFFFAOYSA-N
XLogP3.01
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 174197228) is 2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is C=Cc1ccc(OCC2CCCCN2Cc2cnc[nH]2)cc1CN(C)C(CCC=O)C(=O)NC.
What is the InChIKey of 2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is KVHDQXBPCJFKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-4-20-10-11-24(14-21(20)16-30(3)25(9-7-13-32)26(33)27-2)34-18-23-8-5-6-12-31(23)17-22-15-28-19-29-22/h4,10-11,13-15,19,23,25H,1,5-9,12,16-18H2,2-3H3,(H,27,33)(H,28,29).
What are the key properties of 2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 467.61 g/mol, XLogP of 3.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 174197228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).