N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C21H25FN2O2 — CID 103598566

IUPACN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCN(C)Cc1cccc(CNC(=O)C=Cc2ccc(OC)c(F)c2)c1
InChIInChI=1S/C21H25FN2O2/c1-4-24(2)15-18-7-5-6-17(12-18)14-23-21(25)11-9-16-8-10-20(26-3)19(22)13-16/h5-13H,4,14-15H2,1-3H3,(H,23,25)
InChIKeySNTNTSWOVURDGP-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.62
Rot. Bonds8

About N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 103598566) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID103598566
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC NameN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCN(C)Cc1cccc(CNC(=O)C=Cc2ccc(OC)c(F)c2)c1
InChIInChI=1S/C21H25FN2O2/c1-4-24(2)15-18-7-5-6-17(12-18)14-23-21(25)11-9-16-8-10-20(26-3)19(22)13-16/h5-13H,4,14-15H2,1-3H3,(H,23,25)
InChIKeySNTNTSWOVURDGP-UHFFFAOYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 9034480
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate
CID 51156548
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9143426
(E)-N-[(3-ethoxyphenyl)methyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 98812303
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963
4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
CID 103598424

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 103598566) is N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is CCN(C)Cc1cccc(CNC(=O)C=Cc2ccc(OC)c(F)c2)c1.
What is the InChIKey of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is SNTNTSWOVURDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-4-24(2)15-18-7-5-6-17(12-18)14-23-21(25)11-9-16-8-10-20(26-3)19(22)13-16/h5-13H,4,14-15H2,1-3H3,(H,23,25).
What are the key properties of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 356.44 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 103598566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).