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

C27H30N4O — CID 58680162

IUPAC(E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)N[C@@H](C)c2cccc(N3CCN(c4ccccn4)CC3)c2)c1
InChIInChI=1S/C27H30N4O/c1-21-7-5-8-23(19-21)12-13-27(32)29-22(2)24-9-6-10-25(20-24)30-15-17-31(18-16-30)26-11-3-4-14-28-26/h3-14,19-20,22H,15-18H2,1-2H3,(H,29,32)/b13-12+/t22-/m0/s1
InChIKeyKKDBARFQQJCJGM-GNNUASRNSA-N
MW426.56 g/mol
LogP4.61
Rot. Bonds6

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

(E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 58680162) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide
PubChem CID58680162
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name(E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)N[C@@H](C)c2cccc(N3CCN(c4ccccn4)CC3)c2)c1
InChIInChI=1S/C27H30N4O/c1-21-7-5-8-23(19-21)12-13-27(32)29-22(2)24-9-6-10-25(20-24)30-15-17-31(18-16-30)26-11-3-4-14-28-26/h3-14,19-20,22H,15-18H2,1-2H3,(H,29,32)/b13-12+/t22-/m0/s1
InChIKeyKKDBARFQQJCJGM-GNNUASRNSA-N
XLogP4.61
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methylphenyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 48664048
(E)-3-(3-fluorophenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744300
(E)-3-(3-methylphenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791769
3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]propanamide
CID 10389068
(E)-3-(2-methylphenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744351
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 9410111
(E)-3-(3-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473294
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786
(E)-3-(3-aminophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 79023784
(E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 51197710
(E)-3-(4-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473280
(E)-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 898567

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide (CID 58680162) is (E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide is Cc1cccc(/C=C/C(=O)N[C@@H](C)c2cccc(N3CCN(c4ccccn4)CC3)c2)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide?
The InChIKey is KKDBARFQQJCJGM-GNNUASRNSA-N. The full InChI is InChI=1S/C27H30N4O/c1-21-7-5-8-23(19-21)12-13-27(32)29-22(2)24-9-6-10-25(20-24)30-15-17-31(18-16-30)26-11-3-4-14-28-26/h3-14,19-20,22H,15-18H2,1-2H3,(H,29,32)/b13-12+/t22-/m0/s1.
What are the key properties of (E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide?
(E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 426.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 58680162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).