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

C30H36N4O — CID 166657180

IUPAC(E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide
SMILESC=C1C=CC=CN1/C(C(=O)NCc1ccc(N2CCN(c3ccc(C)cc3)CC2)cc1)=C(\C)CC
InChIInChI=1S/C30H36N4O/c1-5-24(3)29(34-17-7-6-8-25(34)4)30(35)31-22-26-11-15-28(16-12-26)33-20-18-32(19-21-33)27-13-9-23(2)10-14-27/h6-17H,4-5,18-22H2,1-3H3,(H,31,35)/b29-24+
InChIKeyRPUDYIGQTVVINN-RMLRFSFXSA-N
MW468.65 g/mol
LogP5.52
Rot. Bonds7

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

(E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide (PubChem CID 166657180) has the molecular formula C30H36N4O and a molecular weight of 468.65 g/mol. Its IUPAC name is (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide
PubChem CID166657180
Molecular FormulaC30H36N4O
Molecular Weight468.65 g/mol
Exact Mass468.29
IUPAC Name(E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide
SMILESC=C1C=CC=CN1/C(C(=O)NCc1ccc(N2CCN(c3ccc(C)cc3)CC2)cc1)=C(\C)CC
InChIInChI=1S/C30H36N4O/c1-5-24(3)29(34-17-7-6-8-25(34)4)30(35)31-22-26-11-15-28(16-12-26)33-20-18-32(19-21-33)27-13-9-23(2)10-14-27/h6-17H,4-5,18-22H2,1-3H3,(H,31,35)/b29-24+
InChIKeyRPUDYIGQTVVINN-RMLRFSFXSA-N
XLogP5.52
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 55.52
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-phenylpiperazin-1-yl)phenyl]methyl]pent-2-enamide
CID 144782777
(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,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
N'-[(4-methylphenyl)methyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 42268265
N-ethyl-N'-[(4-methylphenyl)methyl]oxamide
CID 2291435
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
N-[(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109019767
2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 99970874
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
N-[(4-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108517042
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9276528
N'-[(4-methylphenyl)methyl]-N-(2-piperazin-1-ylethyl)oxamide
CID 108517726

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide?
The IUPAC name of (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide (CID 166657180) is (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide.
What is the SMILES notation for (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide?
The canonical SMILES for (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide is C=C1C=CC=CN1/C(C(=O)NCc1ccc(N2CCN(c3ccc(C)cc3)CC2)cc1)=C(\C)CC.
What is the InChIKey of (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide?
The InChIKey is RPUDYIGQTVVINN-RMLRFSFXSA-N. The full InChI is InChI=1S/C30H36N4O/c1-5-24(3)29(34-17-7-6-8-25(34)4)30(35)31-22-26-11-15-28(16-12-26)33-20-18-32(19-21-33)27-13-9-23(2)10-14-27/h6-17H,4-5,18-22H2,1-3H3,(H,31,35)/b29-24+.
What are the key properties of (E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide?
(E)-3-methyl-2-(2-methylidene-1-pyridinyl)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide has a molecular weight of 468.65 g/mol, XLogP of 5.52, 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-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide is sourced from PubChem (CID 166657180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).