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

C30H37N3O — CID 155512117

IUPAC(E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(Cc1ccccc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C30H37N3O/c1-25(2)33(23-28-11-5-3-6-12-28)24-29-16-14-26(15-17-29)10-7-4-8-21-32-30(34)19-18-27-13-9-20-31-22-27/h3,5-6,9,11-20,22,25H,4,7-8,10,21,23-24H2,1-2H3,(H,32,34)/b19-18+
InChIKeyCCXHIHZRRUILIH-VHEBQXMUSA-N
MW455.65 g/mol
LogP6.03
Rot. Bonds13

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

(E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 155512117) has the molecular formula C30H37N3O and a molecular weight of 455.65 g/mol. Its IUPAC name is (E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID155512117
Molecular FormulaC30H37N3O
Molecular Weight455.65 g/mol
Exact Mass455.29
IUPAC Name(E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(Cc1ccccc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C30H37N3O/c1-25(2)33(23-28-11-5-3-6-12-28)24-29-16-14-26(15-17-29)10-7-4-8-21-32-30(34)19-18-27-13-9-20-31-22-27/h3,5-6,9,11-20,22,25H,4,7-8,10,21,23-24H2,1-2H3,(H,32,34)/b19-18+
InChIKeyCCXHIHZRRUILIH-VHEBQXMUSA-N
XLogP6.03
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 56.03
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-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 155512117) is (E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is CC(C)N(Cc1ccccc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is CCXHIHZRRUILIH-VHEBQXMUSA-N. The full InChI is InChI=1S/C30H37N3O/c1-25(2)33(23-28-11-5-3-6-12-28)24-29-16-14-26(15-17-29)10-7-4-8-21-32-30(34)19-18-27-13-9-20-31-22-27/h3,5-6,9,11-20,22,25H,4,7-8,10,21,23-24H2,1-2H3,(H,32,34)/b19-18+.
What are the key properties of (E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 455.65 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[[benzyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 155512117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).