N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C27H26N4O5 — CID 3679410

IUPACN-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
SMILESCc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)NN=Cc3ccccc3OCC(N)=O)o2)cc1
InChIInChI=1S/C27H26N4O5/c1-18-7-8-19(2)31(18)21-9-11-22(12-10-21)34-16-23-13-14-25(36-23)27(33)30-29-15-20-5-3-4-6-24(20)35-17-26(28)32/h3-15H,16-17H2,1-2H3,(H2,28,32)(H,30,33)
InChIKeyJYAUDHKJPGOTPQ-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.89
Rot. Bonds10

About N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 3679410) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
PubChem CID3679410
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC NameN-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
SMILESCc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)NN=Cc3ccccc3OCC(N)=O)o2)cc1
InChIInChI=1S/C27H26N4O5/c1-18-7-8-19(2)31(18)21-9-11-22(12-10-21)34-16-23-13-14-25(36-23)27(33)30-29-15-20-5-3-4-6-24(20)35-17-26(28)32/h3-15H,16-17H2,1-2H3,(H2,28,32)(H,30,33)
InChIKeyJYAUDHKJPGOTPQ-UHFFFAOYSA-N
XLogP3.89
TPSA121.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 126409092
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126405547
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
[2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126414943
2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126404689
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126404538
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)-[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126406892
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide
CID 124548349
[2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126410708
2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetic acid
CID 126408968
methyl (2S)-2-[3-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]indol-1-yl]propanoate
CID 126404644

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The IUPAC name of N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 3679410) is N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)NN=Cc3ccccc3OCC(N)=O)o2)cc1.
What is the InChIKey of N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The InChIKey is JYAUDHKJPGOTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-18-7-8-19(2)31(18)21-9-11-22(12-10-21)34-16-23-13-14-25(36-23)27(33)30-29-15-20-5-3-4-6-24(20)35-17-26(28)32/h3-15H,16-17H2,1-2H3,(H2,28,32)(H,30,33).
What are the key properties of N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 3679410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).