N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide

C21H28N4O3 — CID 111052429

IUPACN-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(C/N=C(\N)Nc2cc(OC)ccc2OC)c1
InChIInChI=1S/C21H28N4O3/c1-5-14(2)20(26)24-16-8-6-7-15(11-16)13-23-21(22)25-18-12-17(27-3)9-10-19(18)28-4/h6-12,14H,5,13H2,1-4H3,(H,24,26)(H3,22,23,25)
InChIKeyAARFCLMJGFHZAA-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.62
Rot. Bonds8

About N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 111052429) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID111052429
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(C/N=C(\N)Nc2cc(OC)ccc2OC)c1
InChIInChI=1S/C21H28N4O3/c1-5-14(2)20(26)24-16-8-6-7-15(11-16)13-23-21(22)25-18-12-17(27-3)9-10-19(18)28-4/h6-12,14H,5,13H2,1-4H3,(H,24,26)(H3,22,23,25)
InChIKeyAARFCLMJGFHZAA-UHFFFAOYSA-N
XLogP3.62
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111044906
N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111052448
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111052411
3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058658
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111097988
N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111598528
N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide
CID 111061643
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856
N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077678
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-ethylacetamide
CID 111032082
N-[5-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]-2-pyridinyl]acetamide
CID 166229134

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide (CID 111052429) is N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(C/N=C(\N)Nc2cc(OC)ccc2OC)c1.
What is the InChIKey of N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is AARFCLMJGFHZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-5-14(2)20(26)24-16-8-6-7-15(11-16)13-23-21(22)25-18-12-17(27-3)9-10-19(18)28-4/h6-12,14H,5,13H2,1-4H3,(H,24,26)(H3,22,23,25).
What are the key properties of N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 384.48 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 111052429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).