(E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

C31H39N3O — CID 145100160

IUPAC(E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1ccccc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C31H39N3O/c1-26(2)34(23-20-27-10-5-3-6-11-27)25-30-16-14-28(15-17-30)12-7-4-8-22-33-31(35)19-18-29-13-9-21-32-24-29/h3,5-6,9-11,13-19,21,24,26H,4,7-8,12,20,22-23,25H2,1-2H3,(H,33,35)/b19-18+
InChIKeyALIVZSLCNQWURR-VHEBQXMUSA-N
MW469.67 g/mol
LogP6.08
Rot. Bonds14

About (E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 145100160) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is (E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID145100160
Molecular FormulaC31H39N3O
Molecular Weight469.67 g/mol
Exact Mass469.31
IUPAC Name(E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1ccccc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C31H39N3O/c1-26(2)34(23-20-27-10-5-3-6-11-27)25-30-16-14-28(15-17-30)12-7-4-8-22-33-31(35)19-18-29-13-9-21-32-24-29/h3,5-6,9-11,13-19,21,24,26H,4,7-8,12,20,22-23,25H2,1-2H3,(H,33,35)/b19-18+
InChIKeyALIVZSLCNQWURR-VHEBQXMUSA-N
XLogP6.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 145100160) is (E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is CC(C)N(CCc1ccccc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is ALIVZSLCNQWURR-VHEBQXMUSA-N. The full InChI is InChI=1S/C31H39N3O/c1-26(2)34(23-20-27-10-5-3-6-11-27)25-30-16-14-28(15-17-30)12-7-4-8-22-33-31(35)19-18-29-13-9-21-32-24-29/h3,5-6,9-11,13-19,21,24,26H,4,7-8,12,20,22-23,25H2,1-2H3,(H,33,35)/b19-18+.
What are the key properties of (E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 469.67 g/mol, XLogP of 6.08, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[[2-phenylethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 145100160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).