N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide

C28H32N2O2 — CID 54105063

IUPACN-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
SMILESCNCCCOc1cccc(CN(CCc2ccccc2)C(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C28H32N2O2/c1-29-19-9-21-32-27-15-8-14-26(22-27)23-30(20-18-25-12-6-3-7-13-25)28(31)17-16-24-10-4-2-5-11-24/h2-8,10-17,22,29H,9,18-21,23H2,1H3
InChIKeyNDDYTMAVHXRMJH-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.96
Rot. Bonds12

About N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide

N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide (PubChem CID 54105063) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
PubChem CID54105063
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC NameN-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
SMILESCNCCCOc1cccc(CN(CCc2ccccc2)C(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C28H32N2O2/c1-29-19-9-21-32-27-15-8-14-26(22-27)23-30(20-18-25-12-6-3-7-13-25)28(31)17-16-24-10-4-2-5-11-24/h2-8,10-17,22,29H,9,18-21,23H2,1H3
InChIKeyNDDYTMAVHXRMJH-UHFFFAOYSA-N
XLogP4.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.96
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 N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide (CID 54105063) is N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide is CNCCCOc1cccc(CN(CCc2ccccc2)C(=O)C=Cc2ccccc2)c1.
What is the InChIKey of N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is NDDYTMAVHXRMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-29-19-9-21-32-27-15-8-14-26(22-27)23-30(20-18-25-12-6-3-7-13-25)28(31)17-16-24-10-4-2-5-11-24/h2-8,10-17,22,29H,9,18-21,23H2,1H3.
What are the key properties of N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 428.58 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 54105063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).