N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane

C33H42Cl2N4O — CID 143227131

IUPACN-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane
SMILESC=C(c1cccc(Cl)c1)c1cc(C(N)(c2ccc(Cl)cc2)c2cncn2C)ccc1N(C)C=O.CC.CC.CC
InChIInChI=1S/C27H24Cl2N4O.3C2H6/c1-18(19-5-4-6-23(29)13-19)24-14-21(9-12-25(24)33(3)17-34)27(30,26-15-31-16-32(26)2)20-7-10-22(28)11-8-20;3*1-2/h4-17H,1,30H2,2-3H3;3*1-2H3
InChIKeyYHNHTYPUCAEVAE-UHFFFAOYSA-N
MW581.63 g/mol
LogP8.71
Rot. Bonds7

About N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane

N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane (PubChem CID 143227131) has the molecular formula C33H42Cl2N4O and a molecular weight of 581.63 g/mol. Its IUPAC name is N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane.

Molecular Properties

Compound NameN-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane
PubChem CID143227131
Molecular FormulaC33H42Cl2N4O
Molecular Weight581.63 g/mol
Exact Mass580.27
IUPAC NameN-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane
SMILESC=C(c1cccc(Cl)c1)c1cc(C(N)(c2ccc(Cl)cc2)c2cncn2C)ccc1N(C)C=O.CC.CC.CC
InChIInChI=1S/C27H24Cl2N4O.3C2H6/c1-18(19-5-4-6-23(29)13-19)24-14-21(9-12-25(24)33(3)17-34)27(30,26-15-31-16-32(26)2)20-7-10-22(28)11-8-20;3*1-2/h4-17H,1,30H2,2-3H3;3*1-2H3
InChIKeyYHNHTYPUCAEVAE-UHFFFAOYSA-N
XLogP8.71
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane?
The IUPAC name of N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane (CID 143227131) is N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane.
What is the SMILES notation for N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane?
The canonical SMILES for N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane is C=C(c1cccc(Cl)c1)c1cc(C(N)(c2ccc(Cl)cc2)c2cncn2C)ccc1N(C)C=O.CC.CC.CC.
What is the InChIKey of N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane?
The InChIKey is YHNHTYPUCAEVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O.3C2H6/c1-18(19-5-4-6-23(29)13-19)24-14-21(9-12-25(24)33(3)17-34)27(30,26-15-31-16-32(26)2)20-7-10-22(28)11-8-20;3*1-2/h4-17H,1,30H2,2-3H3;3*1-2H3.
What are the key properties of N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane?
N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane has a molecular weight of 581.63 g/mol, XLogP of 8.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-[1-(3-chlorophenyl)ethenyl]phenyl]-N-methylformamide;ethane is sourced from PubChem (CID 143227131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).