(E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide

C37H50BrCl2N5O3 — CID 138546766

IUPAC(E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide
SMILESCC/C=C\N=C(Nc1ccc(CN2CCN(CC)CC2)cc1)\C(C)=C(C)\C(=C/CCCC)C(=O)Nc1c(Cl)c(OC)c(Br)c(OC)c1Cl
InChIInChI=1S/C37H50BrCl2N5O3/c1-8-11-13-14-29(37(46)43-33-31(39)34(47-6)30(38)35(48-7)32(33)40)25(4)26(5)36(41-19-12-9-2)42-28-17-15-27(16-18-28)24-45-22-20-44(10-3)21-23-45/h12,14-19H,8-11,13,20-24H2,1-7H3,(H,41,42)(H,43,46)/b19-12-,26-25+,29-14+
InChIKeyWOTSIHNNHZSNBA-WRIQFBGQSA-N
MW763.65 g/mol
LogP9.74
Rot. Bonds15

About (E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide

(E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide (PubChem CID 138546766) has the molecular formula C37H50BrCl2N5O3 and a molecular weight of 763.65 g/mol. Its IUPAC name is (E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide
PubChem CID138546766
Molecular FormulaC37H50BrCl2N5O3
Molecular Weight763.65 g/mol
Exact Mass761.25
IUPAC Name(E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide
SMILESCC/C=C\N=C(Nc1ccc(CN2CCN(CC)CC2)cc1)\C(C)=C(C)\C(=C/CCCC)C(=O)Nc1c(Cl)c(OC)c(Br)c(OC)c1Cl
InChIInChI=1S/C37H50BrCl2N5O3/c1-8-11-13-14-29(37(46)43-33-31(39)34(47-6)30(38)35(48-7)32(33)40)25(4)26(5)36(41-19-12-9-2)42-28-17-15-27(16-18-28)24-45-22-20-44(10-3)21-23-45/h12,14-19H,8-11,13,20-24H2,1-7H3,(H,41,42)(H,43,46)/b19-12-,26-25+,29-14+
InChIKeyWOTSIHNNHZSNBA-WRIQFBGQSA-N
XLogP9.74
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.65
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide?
The IUPAC name of (E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide (CID 138546766) is (E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide is CC/C=C\N=C(Nc1ccc(CN2CCN(CC)CC2)cc1)\C(C)=C(C)\C(=C/CCCC)C(=O)Nc1c(Cl)c(OC)c(Br)c(OC)c1Cl.
What is the InChIKey of (E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide?
The InChIKey is WOTSIHNNHZSNBA-WRIQFBGQSA-N. The full InChI is InChI=1S/C37H50BrCl2N5O3/c1-8-11-13-14-29(37(46)43-33-31(39)34(47-6)30(38)35(48-7)32(33)40)25(4)26(5)36(41-19-12-9-2)42-28-17-15-27(16-18-28)24-45-22-20-44(10-3)21-23-45/h12,14-19H,8-11,13,20-24H2,1-7H3,(H,41,42)(H,43,46)/b19-12-,26-25+,29-14+.
What are the key properties of (E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide?
(E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide has a molecular weight of 763.65 g/mol, XLogP of 9.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide is sourced from PubChem (CID 138546766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).