2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide

C31H43N3O9 — CID 11996697

IUPAC2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide
SMILESCCc1c(O)cc(O)c(C(=O)c2ccc(OCC(=O)N3CCN(C)CC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC
InChIInChI=1S/C31H43N3O9/c1-6-22-23(18-28(37)34(13-15-40-3)14-16-41-4)30(25(36)19-24(22)35)31(39)21-7-8-26(27(17-21)42-5)43-20-29(38)33-11-9-32(2)10-12-33/h7-8,17,19,35-36H,6,9-16,18,20H2,1-5H3
InChIKeyUWEJAQCPCHSQPQ-UHFFFAOYSA-N
MW601.70 g/mol
LogP1.72
Rot. Bonds15

About 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide

2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide (PubChem CID 11996697) has the molecular formula C31H43N3O9 and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide
PubChem CID11996697
Molecular FormulaC31H43N3O9
Molecular Weight601.70 g/mol
Exact Mass601.30
IUPAC Name2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide
SMILESCCc1c(O)cc(O)c(C(=O)c2ccc(OCC(=O)N3CCN(C)CC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC
InChIInChI=1S/C31H43N3O9/c1-6-22-23(18-28(37)34(13-15-40-3)14-16-41-4)30(25(36)19-24(22)35)31(39)21-7-8-26(27(17-21)42-5)43-20-29(38)33-11-9-32(2)10-12-33/h7-8,17,19,35-36H,6,9-16,18,20H2,1-5H3
InChIKeyUWEJAQCPCHSQPQ-UHFFFAOYSA-N
XLogP1.72
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide with MolForge

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Related Compounds

2-[2-ethyl-3,5-dihydroxy-6-(4-propan-2-yloxybenzoyl)phenyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 23116316
ethyl 2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-(2-methoxyethyl)amino]acetate
CID 55726487
3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107673791
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107689861
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 32528733
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
2-(4-ethyl-2-methoxyphenoxy)-1-piperazin-1-ylethanone
CID 107664987
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
ethyl 4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 36860916
2-(4-acetyl-2-methoxyphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 27041250
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide?
The IUPAC name of 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide (CID 11996697) is 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide is CCc1c(O)cc(O)c(C(=O)c2ccc(OCC(=O)N3CCN(C)CC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC.
What is the InChIKey of 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide?
The InChIKey is UWEJAQCPCHSQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O9/c1-6-22-23(18-28(37)34(13-15-40-3)14-16-41-4)30(25(36)19-24(22)35)31(39)21-7-8-26(27(17-21)42-5)43-20-29(38)33-11-9-32(2)10-12-33/h7-8,17,19,35-36H,6,9-16,18,20H2,1-5H3.
What are the key properties of 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide?
2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide has a molecular weight of 601.70 g/mol, XLogP of 1.72, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide is sourced from PubChem (CID 11996697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).