ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide

C34H37N7O4 — CID 67754406

IUPACethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCCOC(=O)c1ccc(-n2ccnc2)cc1.COc1ccc(NC(=O)c2ccc(-n3ccnc3)cc2)cc1N1CCN(C)CC1
InChIInChI=1S/C22H25N5O2.C12H12N2O2/c1-25-11-13-26(14-12-25)20-15-18(5-8-21(20)29-2)24-22(28)17-3-6-19(7-4-17)27-10-9-23-16-27;1-2-16-12(15)10-3-5-11(6-4-10)14-8-7-13-9-14/h3-10,15-16H,11-14H2,1-2H3,(H,24,28);3-9H,2H2,1H3
InChIKeyJXRNIMAJZDNVBR-UHFFFAOYSA-N
MW607.72 g/mol
LogP4.93
Rot. Bonds8

About ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide

ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 67754406) has the molecular formula C34H37N7O4 and a molecular weight of 607.72 g/mol. Its IUPAC name is ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Nameethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID67754406
Molecular FormulaC34H37N7O4
Molecular Weight607.72 g/mol
Exact Mass607.29
IUPAC Nameethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCCOC(=O)c1ccc(-n2ccnc2)cc1.COc1ccc(NC(=O)c2ccc(-n3ccnc3)cc2)cc1N1CCN(C)CC1
InChIInChI=1S/C22H25N5O2.C12H12N2O2/c1-25-11-13-26(14-12-25)20-15-18(5-8-21(20)29-2)24-22(28)17-3-6-19(7-4-17)27-10-9-23-16-27;1-2-16-12(15)10-3-5-11(6-4-10)14-8-7-13-9-14/h3-10,15-16H,11-14H2,1-2H3,(H,24,28);3-9H,2H2,1H3
InChIKeyJXRNIMAJZDNVBR-UHFFFAOYSA-N
XLogP4.93
TPSA106.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.72
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide with MolForge

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Related Compounds

4-fluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18940679
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[7-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenoxy]heptoxy]benzamide;oxalic acid
CID 44533107
ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55651692
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-3-(pyridin-2-ylmethyl)quinazoline-7-carboxamide
CID 172878812
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide
CID 67878356
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 22459288
4-imidazol-1-yl-N-(6-methoxy-3-pyridinyl)benzamide
CID 31532934
N-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]-3-methyl-4-pyridin-4-ylbenzamide;oxalic acid
CID 22459304
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride
CID 24848519
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 18960586
ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate
CID 19438777

Frequently Asked Questions

What is the IUPAC name of ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 67754406) is ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide is CCOC(=O)c1ccc(-n2ccnc2)cc1.COc1ccc(NC(=O)c2ccc(-n3ccnc3)cc2)cc1N1CCN(C)CC1.
What is the InChIKey of ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is JXRNIMAJZDNVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.C12H12N2O2/c1-25-11-13-26(14-12-25)20-15-18(5-8-21(20)29-2)24-22(28)17-3-6-19(7-4-17)27-10-9-23-16-27;1-2-16-12(15)10-3-5-11(6-4-10)14-8-7-13-9-14/h3-10,15-16H,11-14H2,1-2H3,(H,24,28);3-9H,2H2,1H3.
What are the key properties of ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 607.72 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 67754406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).