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

C47H60N6O10 — CID 44533107

IUPACN-[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
SMILESCOc1ccc(NC(=O)c2ccc(OCCCCCCCOc3ccc(C(=O)Nc4ccc(OC)c(N5CCN(C)CC5)c4)cc3)cc2)cc1N1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C45H58N6O6.C2H2O4/c1-48-22-26-50(27-23-48)40-32-36(14-20-42(40)54-3)46-44(52)34-10-16-38(17-11-34)56-30-8-6-5-7-9-31-57-39-18-12-35(13-19-39)45(53)47-37-15-21-43(55-4)41(33-37)51-28-24-49(2)25-29-51;3-1(4)2(5)6/h10-21,32-33H,5-9,22-31H2,1-4H3,(H,46,52)(H,47,53);(H,3,4)(H,5,6)
InChIKeyRJUOIXDSZMGDBH-UHFFFAOYSA-N
MW869.03 g/mol
LogP6.28
Rot. Bonds18

About 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

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 (PubChem CID 44533107) has the molecular formula C47H60N6O10 and a molecular weight of 869.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID44533107
Molecular FormulaC47H60N6O10
Molecular Weight869.03 g/mol
Exact Mass868.44
IUPAC NameN-[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
SMILESCOc1ccc(NC(=O)c2ccc(OCCCCCCCOc3ccc(C(=O)Nc4ccc(OC)c(N5CCN(C)CC5)c4)cc3)cc2)cc1N1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C45H58N6O6.C2H2O4/c1-48-22-26-50(27-23-48)40-32-36(14-20-42(40)54-3)46-44(52)34-10-16-38(17-11-34)56-30-8-6-5-7-9-31-57-39-18-12-35(13-19-39)45(53)47-37-15-21-43(55-4)41(33-37)51-28-24-49(2)25-29-51;3-1(4)2(5)6/h10-21,32-33H,5-9,22-31H2,1-4H3,(H,46,52)(H,47,53);(H,3,4)(H,5,6)
InChIKeyRJUOIXDSZMGDBH-UHFFFAOYSA-N
XLogP6.28
TPSA182.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.03
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 22459288
N-(3,4-dimethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 54781369
N-(3-amino-4-methoxyphenyl)-4-hexadecoxybenzamide
CID 70436318
ethyl 4-imidazol-1-ylbenzoate;4-imidazol-1-yl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 67754406
5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid
CID 67753976
4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 143419282
4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-N,3-dimethyl-N-(1-methylpyrrolidin-2-yl)benzamide
CID 70218330
4-(difluoromethoxy)-3-methoxy-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 24535249
N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid
CID 44533134
1-(3-chloro-4-methylphenyl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15541334
4-methoxy-3-(4-methylpiperazin-1-yl)-N-propoxyaniline
CID 175052036

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)c2ccc(OCCCCCCCOc3ccc(C(=O)Nc4ccc(OC)c(N5CCN(C)CC5)c4)cc3)cc2)cc1N1CCN(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is RJUOIXDSZMGDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N6O6.C2H2O4/c1-48-22-26-50(27-23-48)40-32-36(14-20-42(40)54-3)46-44(52)34-10-16-38(17-11-34)56-30-8-6-5-7-9-31-57-39-18-12-35(13-19-39)45(53)47-37-15-21-43(55-4)41(33-37)51-28-24-49(2)25-29-51;3-1(4)2(5)6/h10-21,32-33H,5-9,22-31H2,1-4H3,(H,46,52)(H,47,53);(H,3,4)(H,5,6).
What are the key properties of 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?
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 has a molecular weight of 869.03 g/mol, XLogP of 6.28, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44533107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).