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

C24H30N2O — CID 125042583

IUPAC(E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1
InChIInChI=1S/C24H30N2O/c1-18-6-8-21(9-7-18)10-15-24(27)25-20(3)22-11-13-23(14-12-22)26-16-4-5-19(2)17-26/h6-15,19-20H,4-5,16-17H2,1-3H3,(H,25,27)/b15-10+/t19-,20-/m0/s1
InChIKeyZDWYZGIUOWYQQE-OZWJSFCXSA-N
MW362.52 g/mol
LogP5.12
Rot. Bonds5

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

(E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide (PubChem CID 125042583) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
PubChem CID125042583
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name(E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1
InChIInChI=1S/C24H30N2O/c1-18-6-8-21(9-7-18)10-15-24(27)25-20(3)22-11-13-23(14-12-22)26-16-4-5-19(2)17-26/h6-15,19-20H,4-5,16-17H2,1-3H3,(H,25,27)/b15-10+/t19-,20-/m0/s1
InChIKeyZDWYZGIUOWYQQE-OZWJSFCXSA-N
XLogP5.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[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
2-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125044027
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042562
(E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 99998222
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
3-(4-methylphenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132654688
3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125042550
3-(4-methylphenyl)sulfanyl-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132660585
1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea
CID 125059089

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide (CID 125042583) is (E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide?
The InChIKey is ZDWYZGIUOWYQQE-OZWJSFCXSA-N. The full InChI is InChI=1S/C24H30N2O/c1-18-6-8-21(9-7-18)10-15-24(27)25-20(3)22-11-13-23(14-12-22)26-16-4-5-19(2)17-26/h6-15,19-20H,4-5,16-17H2,1-3H3,(H,25,27)/b15-10+/t19-,20-/m0/s1.
What are the key properties of (E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide?
(E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide has a molecular weight of 362.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 125042583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).