N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide

C31H38N4O4 — CID 18960599

IUPACN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide
SMILESCOCC(=O)CNCc1ccc(-c2ccc(C(=O)Nc3ccc(OC)c(N4CCN(C)CC4)c3)cc2)c(C)c1
InChIInChI=1S/C31H38N4O4/c1-22-17-23(19-32-20-27(36)21-38-3)5-11-28(22)24-6-8-25(9-7-24)31(37)33-26-10-12-30(39-4)29(18-26)35-15-13-34(2)14-16-35/h5-12,17-18,32H,13-16,19-21H2,1-4H3,(H,33,37)
InChIKeyOFTYNEUOYQMBHZ-UHFFFAOYSA-N
MW530.67 g/mol
LogP3.98
Rot. Bonds11

About N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide

N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide (PubChem CID 18960599) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide
PubChem CID18960599
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC NameN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide
SMILESCOCC(=O)CNCc1ccc(-c2ccc(C(=O)Nc3ccc(OC)c(N4CCN(C)CC4)c3)cc2)c(C)c1
InChIInChI=1S/C31H38N4O4/c1-22-17-23(19-32-20-27(36)21-38-3)5-11-28(22)24-6-8-25(9-7-24)31(37)33-26-10-12-30(39-4)29(18-26)35-15-13-34(2)14-16-35/h5-12,17-18,32H,13-16,19-21H2,1-4H3,(H,33,37)
InChIKeyOFTYNEUOYQMBHZ-UHFFFAOYSA-N
XLogP3.98
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide
CID 67878356
4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-N,3-dimethyl-N-(1-methylpyrrolidin-2-yl)benzamide
CID 70218330
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 18960586
but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 159842364
4-fluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18940679
4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 19007040
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 22459288
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-[7-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenoxy]heptoxy]benzamide;oxalic acid
CID 44533107
4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 143419282
4-bromo-N-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 22414591

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide?
The IUPAC name of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide (CID 18960599) is N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide.
What is the SMILES notation for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide?
The canonical SMILES for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide is COCC(=O)CNCc1ccc(-c2ccc(C(=O)Nc3ccc(OC)c(N4CCN(C)CC4)c3)cc2)c(C)c1.
What is the InChIKey of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide?
The InChIKey is OFTYNEUOYQMBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-22-17-23(19-32-20-27(36)21-38-3)5-11-28(22)24-6-8-25(9-7-24)31(37)33-26-10-12-30(39-4)29(18-26)35-15-13-34(2)14-16-35/h5-12,17-18,32H,13-16,19-21H2,1-4H3,(H,33,37).
What are the key properties of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide?
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide has a molecular weight of 530.67 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide is sourced from PubChem (CID 18960599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).