N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C35H36N4O4 — CID 126410788

IUPACN-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
SMILESCc1ccc(COc2cc(N(C)C)ccc2/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1
InChIInChI=1S/C35H36N4O4/c1-24-6-10-27(11-7-24)22-42-34-20-30(38(4)5)13-12-28(34)21-36-37-35(40)33-19-18-32(43-33)23-41-31-16-14-29(15-17-31)39-25(2)8-9-26(39)3/h6-21H,22-23H2,1-5H3,(H,37,40)/b36-21+
InChIKeyWJMNUKWVMYLSBG-QLQYKETESA-N
MW576.70 g/mol
LogP6.98
Rot. Bonds11

About N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126410788) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
PubChem CID126410788
Molecular FormulaC35H36N4O4
Molecular Weight576.70 g/mol
Exact Mass576.27
IUPAC NameN-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
SMILESCc1ccc(COc2cc(N(C)C)ccc2/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1
InChIInChI=1S/C35H36N4O4/c1-24-6-10-27(11-7-24)22-42-34-20-30(38(4)5)13-12-28(34)21-36-37-35(40)33-19-18-32(43-33)23-41-31-16-14-29(15-17-31)39-25(2)8-9-26(39)3/h6-21H,22-23H2,1-5H3,(H,37,40)/b36-21+
InChIKeyWJMNUKWVMYLSBG-QLQYKETESA-N
XLogP6.98
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126409448
methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126404419
N-[(E)-[2-(2-amino-2-oxoethoxy)-4-(dimethylamino)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407729
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 126409092
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide
CID 124548349
N-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126406494
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407223
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407303
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 137058304
N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 3679410
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 3343727
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 135842522

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The IUPAC name of N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126410788) is N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(COc2cc(N(C)C)ccc2/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1.
What is the InChIKey of N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The InChIKey is WJMNUKWVMYLSBG-QLQYKETESA-N. The full InChI is InChI=1S/C35H36N4O4/c1-24-6-10-27(11-7-24)22-42-34-20-30(38(4)5)13-12-28(34)21-36-37-35(40)33-19-18-32(43-33)23-41-31-16-14-29(15-17-31)39-25(2)8-9-26(39)3/h6-21H,22-23H2,1-5H3,(H,37,40)/b36-21+.
What are the key properties of N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 576.70 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126410788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).