4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide

C25H36N4O3 — CID 111871245

IUPAC4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide
SMILESCC(C)COCCCN/C(=N\Cc1ccc(C(N)=O)cc1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C25H36N4O3/c1-18(2)17-31-15-5-14-27-25(28-16-20-6-8-21(9-7-20)24(26)30)29-22-10-12-23(13-11-22)32-19(3)4/h6-13,18-19H,5,14-17H2,1-4H3,(H2,26,30)(H2,27,28,29)
InChIKeySLIIEXFJVHXIMD-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.19
Rot. Bonds12

About 4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide

4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide (PubChem CID 111871245) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide
PubChem CID111871245
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide
SMILESCC(C)COCCCN/C(=N\Cc1ccc(C(N)=O)cc1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C25H36N4O3/c1-18(2)17-31-15-5-14-27-25(28-16-20-6-8-21(9-7-20)24(26)30)29-22-10-12-23(13-11-22)32-19(3)4/h6-13,18-19H,5,14-17H2,1-4H3,(H2,26,30)(H2,27,28,29)
InChIKeySLIIEXFJVHXIMD-UHFFFAOYSA-N
XLogP4.19
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide 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

2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871277
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111400841
4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401012
4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070836
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872259
3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide
CID 111869500
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923
1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111494538
1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871829
1-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871872
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125

Frequently Asked Questions

What is the IUPAC name of 4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide?
The IUPAC name of 4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide (CID 111871245) is 4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide?
The canonical SMILES for 4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide is CC(C)COCCCN/C(=N\Cc1ccc(C(N)=O)cc1)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide?
The InChIKey is SLIIEXFJVHXIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-18(2)17-31-15-5-14-27-25(28-16-20-6-8-21(9-7-20)24(26)30)29-22-10-12-23(13-11-22)32-19(3)4/h6-13,18-19H,5,14-17H2,1-4H3,(H2,26,30)(H2,27,28,29).
What are the key properties of 4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide?
4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide has a molecular weight of 440.59 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111871245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).