(E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide

C29H34N4O — CID 144782777

IUPAC(E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide
SMILESC=C1C=CC=CN1/C(C(=O)NCc1ccc(N2CCN(c3ccccc3)CC2)cc1)=C(\C)CC
InChIInChI=1S/C29H34N4O/c1-4-23(2)28(33-17-9-8-10-24(33)3)29(34)30-22-25-13-15-27(16-14-25)32-20-18-31(19-21-32)26-11-6-5-7-12-26/h5-17H,3-4,18-22H2,1-2H3,(H,30,34)/b28-23+
InChIKeyPITNDVPDKANRGG-WEMUOSSPSA-N
MW454.62 g/mol
LogP5.21
Rot. Bonds7

About (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide

(E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide (PubChem CID 144782777) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide
PubChem CID144782777
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name(E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide
SMILESC=C1C=CC=CN1/C(C(=O)NCc1ccc(N2CCN(c3ccccc3)CC2)cc1)=C(\C)CC
InChIInChI=1S/C29H34N4O/c1-4-23(2)28(33-17-9-8-10-24(33)3)29(34)30-22-25-13-15-27(16-14-25)32-20-18-31(19-21-32)26-11-6-5-7-12-26/h5-17H,3-4,18-22H2,1-2H3,(H,30,34)/b28-23+
InChIKeyPITNDVPDKANRGG-WEMUOSSPSA-N
XLogP5.21
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide
CID 166657180
N'-[(4-methylphenyl)methyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 42268265
(Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide
CID 166657184
N-[[4-(methoxymethyl)phenyl]methyl]-4-phenylpiperazine-1-carboxamide
CID 35688690
N-[(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109019767
N'-benzyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268601
N'-benzyl-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891636
N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide
CID 139880353
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride
CID 139880397
1-(4-phenylpiperazin-1-yl)butane-1,2-dione
CID 70905363
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide?
The IUPAC name of (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide (CID 144782777) is (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide.
What is the SMILES notation for (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide?
The canonical SMILES for (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide is C=C1C=CC=CN1/C(C(=O)NCc1ccc(N2CCN(c3ccccc3)CC2)cc1)=C(\C)CC.
What is the InChIKey of (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide?
The InChIKey is PITNDVPDKANRGG-WEMUOSSPSA-N. The full InChI is InChI=1S/C29H34N4O/c1-4-23(2)28(33-17-9-8-10-24(33)3)29(34)30-22-25-13-15-27(16-14-25)32-20-18-31(19-21-32)26-11-6-5-7-12-26/h5-17H,3-4,18-22H2,1-2H3,(H,30,34)/b28-23+.
What are the key properties of (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide?
(E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide has a molecular weight of 454.62 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide is sourced from PubChem (CID 144782777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).