(Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide

C39H60N4O2 — CID 146420125

IUPAC(Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide
SMILESCC/N=C(\C)N/C(C)=C(\C=C(\C)CC)C(=O)N(CCC(C)CC)c1cccc(OC(CN(C)CCc2ccccc2)C(C)C)c1
InChIInChI=1S/C39H60N4O2/c1-11-30(6)22-25-43(39(44)37(26-31(7)12-2)32(8)41-33(9)40-13-3)35-20-17-21-36(27-35)45-38(29(4)5)28-42(10)24-23-34-18-15-14-16-19-34/h14-21,26-27,29-30,38H,11-13,22-25,28H2,1-10H3,(H,40,41)/b31-26-,37-32+
InChIKeyIEILBOANXIFHKT-SCRVJRIKSA-N
MW616.93 g/mol
LogP8.69
Rot. Bonds18

About (Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide

(Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide (PubChem CID 146420125) has the molecular formula C39H60N4O2 and a molecular weight of 616.93 g/mol. Its IUPAC name is (Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide.

Molecular Properties

Compound Name(Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide
PubChem CID146420125
Molecular FormulaC39H60N4O2
Molecular Weight616.93 g/mol
Exact Mass616.47
IUPAC Name(Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide
SMILESCC/N=C(\C)N/C(C)=C(\C=C(\C)CC)C(=O)N(CCC(C)CC)c1cccc(OC(CN(C)CCc2ccccc2)C(C)C)c1
InChIInChI=1S/C39H60N4O2/c1-11-30(6)22-25-43(39(44)37(26-31(7)12-2)32(8)41-33(9)40-13-3)35-20-17-21-36(27-35)45-38(29(4)5)28-42(10)24-23-34-18-15-14-16-19-34/h14-21,26-27,29-30,38H,11-13,22-25,28H2,1-10H3,(H,40,41)/b31-26-,37-32+
InChIKeyIEILBOANXIFHKT-SCRVJRIKSA-N
XLogP8.69
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.93
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[3-({9-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]-2-(3-methylphenoxy)acetamide
CID 16030279
2-(3,4-Dimethylphenoxy)-N-[3-({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]acetamide
CID 16030281
3-(2-Methoxy-5-methylphenyl)-1-[3-({8-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]urea
CID 16030349
N-[3-({7-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]propanamide
CID 16030449
1-(4-Ethylphenyl)-3-[2-({4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]urea
CID 16030504
3-Methyl-N-[3-({4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]benzamide
CID 16030540
2-Fluoro-N-[3-({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]benzamide
CID 16030608
N-[(1S)-1-[4-[1-(3-propan-2-yloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643302
N-[(1S)-1-[4-[1-(3-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643567
N-[(1S)-1-[4-[(3S)-1-(3-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 117885495
N-[(1S)-1-[4-[(3R)-1-(3-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 117885496
2-(4-Fluorophenoxy)-N-[3-({7-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]acetamide
CID 16030469

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide?
The IUPAC name of (Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide (CID 146420125) is (Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide.
What is the SMILES notation for (Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide?
The canonical SMILES for (Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide is CC/N=C(\C)N/C(C)=C(\C=C(\C)CC)C(=O)N(CCC(C)CC)c1cccc(OC(CN(C)CCc2ccccc2)C(C)C)c1.
What is the InChIKey of (Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide?
The InChIKey is IEILBOANXIFHKT-SCRVJRIKSA-N. The full InChI is InChI=1S/C39H60N4O2/c1-11-30(6)22-25-43(39(44)37(26-31(7)12-2)32(8)41-33(9)40-13-3)35-20-17-21-36(27-35)45-38(29(4)5)28-42(10)24-23-34-18-15-14-16-19-34/h14-21,26-27,29-30,38H,11-13,22-25,28H2,1-10H3,(H,40,41)/b31-26-,37-32+.
What are the key properties of (Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide?
(Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide has a molecular weight of 616.93 g/mol, XLogP of 8.69, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide is sourced from PubChem (CID 146420125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).