N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide

C23H26N4O4 — CID 111040354

IUPACN-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccc(NC(=O)c3ccco3)cc2)cc1OC
InChIInChI=1S/C23H26N4O4/c1-29-19-10-7-16(14-21(19)30-2)11-12-25-23(24)26-15-17-5-8-18(9-6-17)27-22(28)20-4-3-13-31-20/h3-10,13-14H,11-12,15H2,1-2H3,(H,27,28)(H3,24,25,26)
InChIKeyVKHPOQKDJZZLFY-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.20
Rot. Bonds9

About N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111040354) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111040354
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccc(NC(=O)c3ccco3)cc2)cc1OC
InChIInChI=1S/C23H26N4O4/c1-29-19-10-7-16(14-21(19)30-2)11-12-25-23(24)26-15-17-5-8-18(9-6-17)27-22(28)20-4-3-13-31-20/h3-10,13-14H,11-12,15H2,1-2H3,(H,27,28)(H3,24,25,26)
InChIKeyVKHPOQKDJZZLFY-UHFFFAOYSA-N
XLogP3.20
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]phenyl]furan-2-carboxamide
CID 32521036
N-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 9270038
N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111046782
N-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110917647
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111035892
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111588798
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064448
N-[3-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111046737
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide (CID 111040354) is N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide is COc1ccc(CCN/C(N)=N/Cc2ccc(NC(=O)c3ccco3)cc2)cc1OC.
What is the InChIKey of N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is VKHPOQKDJZZLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-29-19-10-7-16(14-21(19)30-2)11-12-25-23(24)26-15-17-5-8-18(9-6-17)27-22(28)20-4-3-13-31-20/h3-10,13-14H,11-12,15H2,1-2H3,(H,27,28)(H3,24,25,26).
What are the key properties of N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111040354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).