(E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide

C24H30N2O2 — CID 125042562

IUPAC(E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C24H30N2O2/c1-18-7-6-16-26(17-18)22-13-10-20(11-14-22)19(2)25-24(27)15-12-21-8-4-5-9-23(21)28-3/h4-5,8-15,18-19H,6-7,16-17H2,1-3H3,(H,25,27)/b15-12+/t18-,19-/m0/s1
InChIKeyUKXSKKANGZSLHG-PQOYOPPMSA-N
MW378.52 g/mol
LogP4.82
Rot. Bonds6

About (E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide

(E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide (PubChem CID 125042562) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
PubChem CID125042562
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C24H30N2O2/c1-18-7-6-16-26(17-18)22-13-10-20(11-14-22)19(2)25-24(27)15-12-21-8-4-5-9-23(21)28-3/h4-5,8-15,18-19H,6-7,16-17H2,1-3H3,(H,25,27)/b15-12+/t18-,19-/m0/s1
InChIKeyUKXSKKANGZSLHG-PQOYOPPMSA-N
XLogP4.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042583
(E)-3-(4-methylphenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 132654537
(E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 132657685
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042497
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 99997190
(E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 99996071
1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047804
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11233922
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 92672766
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
7-methoxy-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-benzofuran-2-carboxamide
CID 125042405
7-methoxy-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]-1-benzofuran-2-carboxamide
CID 132659671

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide (CID 125042562) is (E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide is COc1ccccc1/C=C/C(=O)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide?
The InChIKey is UKXSKKANGZSLHG-PQOYOPPMSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-18-7-6-16-26(17-18)22-13-10-20(11-14-22)19(2)25-24(27)15-12-21-8-4-5-9-23(21)28-3/h4-5,8-15,18-19H,6-7,16-17H2,1-3H3,(H,25,27)/b15-12+/t18-,19-/m0/s1.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide has a molecular weight of 378.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 125042562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).