(Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide

C29H34ClN5O — CID 166657184

IUPAC(Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide
SMILESC=N/C(CC)=C(/C(=O)NCc1ccc(N2CCN(c3ccc(C)cc3)CC2)cc1)N1C=CC=C(Cl)C1
InChIInChI=1S/C29H34ClN5O/c1-4-27(31-3)28(35-15-5-6-24(30)21-35)29(36)32-20-23-9-13-26(14-10-23)34-18-16-33(17-19-34)25-11-7-22(2)8-12-25/h5-15H,3-4,16-21H2,1-2H3,(H,32,36)/b28-27-
InChIKeyOUMUGGAAUVYSFC-DQSJHHFOSA-N
MW504.08 g/mol
LogP5.21
Rot. Bonds8

About (Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide

(Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide (PubChem CID 166657184) has the molecular formula C29H34ClN5O and a molecular weight of 504.08 g/mol. Its IUPAC name is (Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide.

Molecular Properties

Compound Name(Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide
PubChem CID166657184
Molecular FormulaC29H34ClN5O
Molecular Weight504.08 g/mol
Exact Mass503.25
IUPAC Name(Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide
SMILESC=N/C(CC)=C(/C(=O)NCc1ccc(N2CCN(c3ccc(C)cc3)CC2)cc1)N1C=CC=C(Cl)C1
InChIInChI=1S/C29H34ClN5O/c1-4-27(31-3)28(35-15-5-6-24(30)21-35)29(36)32-20-23-9-13-26(14-10-23)34-18-16-33(17-19-34)25-11-7-22(2)8-12-25/h5-15H,3-4,16-21H2,1-2H3,(H,32,36)/b28-27-
InChIKeyOUMUGGAAUVYSFC-DQSJHHFOSA-N
XLogP5.21
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.08
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
N-[(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109019767
N-ethyl-N'-[(4-methylphenyl)methyl]oxamide
CID 2291435
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835189
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46162316
N-[(4-chlorophenyl)methyl]-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108507754
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918
2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 99970874

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide?
The IUPAC name of (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) is (Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide.
What is the SMILES notation for (Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide?
The canonical SMILES for (Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide is C=N/C(CC)=C(/C(=O)NCc1ccc(N2CCN(c3ccc(C)cc3)CC2)cc1)N1C=CC=C(Cl)C1.
What is the InChIKey of (Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide?
The InChIKey is OUMUGGAAUVYSFC-DQSJHHFOSA-N. The full InChI is InChI=1S/C29H34ClN5O/c1-4-27(31-3)28(35-15-5-6-24(30)21-35)29(36)32-20-23-9-13-26(14-10-23)34-18-16-33(17-19-34)25-11-7-22(2)8-12-25/h5-15H,3-4,16-21H2,1-2H3,(H,32,36)/b28-27-.
What are the key properties of (Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide?
(Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide has a molecular weight of 504.08 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-chloro-2H-pyridin-1-yl)-3-(methylideneamino)-N-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methyl]pent-2-enamide is sourced from PubChem (CID 166657184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).