(E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide

C24H31FN2O2 — CID 15023562

IUPAC(E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide
SMILESCOc1cccc(CCN(CCCNC(=O)/C=C/c2ccc(F)cc2)C(C)C)c1
InChIInChI=1S/C24H31FN2O2/c1-19(2)27(17-14-21-6-4-7-23(18-21)29-3)16-5-15-26-24(28)13-10-20-8-11-22(25)12-9-20/h4,6-13,18-19H,5,14-17H2,1-3H3,(H,26,28)/b13-10+
InChIKeyFKYRBQQFOAOUGV-JLHYYAGUSA-N
MW398.52 g/mol
LogP4.31
Rot. Bonds11

About (E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide (PubChem CID 15023562) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide
PubChem CID15023562
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name(E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide
SMILESCOc1cccc(CCN(CCCNC(=O)/C=C/c2ccc(F)cc2)C(C)C)c1
InChIInChI=1S/C24H31FN2O2/c1-19(2)27(17-14-21-6-4-7-23(18-21)29-3)16-5-15-26-24(28)13-10-20-8-11-22(25)12-9-20/h4,6-13,18-19H,5,14-17H2,1-3H3,(H,26,28)/b13-10+
InChIKeyFKYRBQQFOAOUGV-JLHYYAGUSA-N
XLogP4.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.31
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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Related Compounds

(E)-3-(4-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 15023572
(E)-3-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)propan-2-yl]prop-2-enamide
CID 86941786
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]prop-2-enamide
CID 95172589
(E)-3-(4-fluorophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 99996359
(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 134186866
(2R)-2-(4-fluorophenoxy)-N-[3-(3-methoxyphenyl)propyl]propanamide
CID 95172603
N-[2-(3-fluorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51214636
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108908242
[3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate
CID 108929501

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide (CID 15023562) is (E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide is COc1cccc(CCN(CCCNC(=O)/C=C/c2ccc(F)cc2)C(C)C)c1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide?
The InChIKey is FKYRBQQFOAOUGV-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-19(2)27(17-14-21-6-4-7-23(18-21)29-3)16-5-15-26-24(28)13-10-20-8-11-22(25)12-9-20/h4,6-13,18-19H,5,14-17H2,1-3H3,(H,26,28)/b13-10+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide has a molecular weight of 398.52 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[3-[2-(3-methoxyphenyl)ethyl-propan-2-ylamino]propyl]prop-2-enamide is sourced from PubChem (CID 15023562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).