(E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide

C27H34N4O3 — CID 143050158

IUPAC(E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide
SMILESCN/N=C(\C=C\c1cccc(N2CCCC2)c1)C(=O)NCc1ccc(OC(C)(C)C=O)c(C)c1
InChIInChI=1S/C27H34N4O3/c1-20-16-22(11-13-25(20)34-27(2,3)19-32)18-29-26(33)24(30-28-4)12-10-21-8-7-9-23(17-21)31-14-5-6-15-31/h7-13,16-17,19,28H,5-6,14-15,18H2,1-4H3,(H,29,33)/b12-10+,30-24+
InChIKeyBWTVLWUNWLJGOY-DZJMVFMLSA-N
MW462.59 g/mol
LogP3.86
Rot. Bonds10

About (E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide

(E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide (PubChem CID 143050158) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is (E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide.

Molecular Properties

Compound Name(E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide
PubChem CID143050158
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name(E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide
SMILESCN/N=C(\C=C\c1cccc(N2CCCC2)c1)C(=O)NCc1ccc(OC(C)(C)C=O)c(C)c1
InChIInChI=1S/C27H34N4O3/c1-20-16-22(11-13-25(20)34-27(2,3)19-32)18-29-26(33)24(30-28-4)12-10-21-8-7-9-23(17-21)31-14-5-6-15-31/h7-13,16-17,19,28H,5-6,14-15,18H2,1-4H3,(H,29,33)/b12-10+,30-24+
InChIKeyBWTVLWUNWLJGOY-DZJMVFMLSA-N
XLogP3.86
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide with MolForge

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Related Compounds

ethyl 3-(3-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 169480918
ethyl 3-(3-piperidin-1-ylphenyl)prop-2-enoate
CID 169480960
ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate
CID 69147832
N-[(3-methylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 110295113
N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 91394219
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842
2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-piperidin-1-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]pentanoic acid
CID 69147522
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958363
1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108988759
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052476
(E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
CID 35614601
S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate
CID 170480864

Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide?
The IUPAC name of (E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide (CID 143050158) is (E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide.
What is the SMILES notation for (E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide?
The canonical SMILES for (E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide is CN/N=C(\C=C\c1cccc(N2CCCC2)c1)C(=O)NCc1ccc(OC(C)(C)C=O)c(C)c1.
What is the InChIKey of (E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide?
The InChIKey is BWTVLWUNWLJGOY-DZJMVFMLSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-20-16-22(11-13-25(20)34-27(2,3)19-32)18-29-26(33)24(30-28-4)12-10-21-8-7-9-23(17-21)31-14-5-6-15-31/h7-13,16-17,19,28H,5-6,14-15,18H2,1-4H3,(H,29,33)/b12-10+,30-24+.
What are the key properties of (E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide?
(E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide has a molecular weight of 462.59 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-(methylhydrazinylidene)-N-[[3-methyl-4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(3-pyrrolidin-1-ylphenyl)but-3-enamide is sourced from PubChem (CID 143050158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).