N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide

C46H64ClN7O7 — CID 58800094

IUPACN-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide
SMILESCCN(CC)CCCOc1ccc(-c2oc3ccc(Cl)cc3c2C(=O)c2ccc(OCC(=O)NCCN(CCNC(C)(C)/C(C)=N/O)CCNC(C)(C)/C(C)=N/O)cc2)cc1
InChIInChI=1S/C46H64ClN7O7/c1-9-53(10-2)25-11-29-59-37-19-14-35(15-20-37)44-42(39-30-36(47)16-21-40(39)61-44)43(56)34-12-17-38(18-13-34)60-31-41(55)48-22-26-54(27-23-49-45(5,6)32(3)51-57)28-24-50-46(7,8)33(4)52-58/h12-21,30,49-50,57-58H,9-11,22-29,31H2,1-8H3,(H,48,55)/b51-32+,52-33+
InChIKeyQXIHHWCTLNFFFL-MBHXHBDJSA-N
MW862.51 g/mol
LogP7.33
Rot. Bonds26

About N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide

N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide (PubChem CID 58800094) has the molecular formula C46H64ClN7O7 and a molecular weight of 862.51 g/mol. Its IUPAC name is N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide
PubChem CID58800094
Molecular FormulaC46H64ClN7O7
Molecular Weight862.51 g/mol
Exact Mass861.46
IUPAC NameN-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide
SMILESCCN(CC)CCCOc1ccc(-c2oc3ccc(Cl)cc3c2C(=O)c2ccc(OCC(=O)NCCN(CCNC(C)(C)/C(C)=N/O)CCNC(C)(C)/C(C)=N/O)cc2)cc1
InChIInChI=1S/C46H64ClN7O7/c1-9-53(10-2)25-11-29-59-37-19-14-35(15-20-37)44-42(39-30-36(47)16-21-40(39)61-44)43(56)34-12-17-38(18-13-34)60-31-41(55)48-22-26-54(27-23-49-45(5,6)32(3)51-57)28-24-50-46(7,8)33(4)52-58/h12-21,30,49-50,57-58H,9-11,22-29,31H2,1-8H3,(H,48,55)/b51-32+,52-33+
InChIKeyQXIHHWCTLNFFFL-MBHXHBDJSA-N
XLogP7.33
TPSA173.49 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.51
LogP ≤ 57.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide with MolForge

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Related Compounds

2-[4-[5-chloro-3-[4-[2-(diethylamino)ethoxy]benzoyl]-1-benzofuran-2-yl]phenoxy]-N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]acetamide
CID 58800098
(4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone
CID 21487900
[4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone
CID 21435375
[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51349518
3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
CID 171638832
(5-chloro-2-phenyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 21435398
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
CID 28552
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503
2-[4-(4-chlorobenzoyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 51141743
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone
CID 71458715
1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea
CID 164623650

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide?
The IUPAC name of N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide (CID 58800094) is N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide.
What is the SMILES notation for N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide?
The canonical SMILES for N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide is CCN(CC)CCCOc1ccc(-c2oc3ccc(Cl)cc3c2C(=O)c2ccc(OCC(=O)NCCN(CCNC(C)(C)/C(C)=N/O)CCNC(C)(C)/C(C)=N/O)cc2)cc1.
What is the InChIKey of N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide?
The InChIKey is QXIHHWCTLNFFFL-MBHXHBDJSA-N. The full InChI is InChI=1S/C46H64ClN7O7/c1-9-53(10-2)25-11-29-59-37-19-14-35(15-20-37)44-42(39-30-36(47)16-21-40(39)61-44)43(56)34-12-17-38(18-13-34)60-31-41(55)48-22-26-54(27-23-49-45(5,6)32(3)51-57)28-24-50-46(7,8)33(4)52-58/h12-21,30,49-50,57-58H,9-11,22-29,31H2,1-8H3,(H,48,55)/b51-32+,52-33+.
What are the key properties of N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide?
N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide has a molecular weight of 862.51 g/mol, XLogP of 7.33, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-2-[4-[5-chloro-2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-carbonyl]phenoxy]acetamide is sourced from PubChem (CID 58800094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).