3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide

C22H36N4O3 — CID 111869500

IUPAC3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide
SMILESCC(C)Oc1ccc(N/C(=N/CC(C)(C)C(N)=O)NCCCOCC2CC2)cc1
InChIInChI=1S/C22H36N4O3/c1-16(2)29-19-10-8-18(9-11-19)26-21(25-15-22(3,4)20(23)27)24-12-5-13-28-14-17-6-7-17/h8-11,16-17H,5-7,12-15H2,1-4H3,(H2,23,27)(H2,24,25,26)
InChIKeySPPRYGPTBFDDEE-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.16
Rot. Bonds12

About 3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide

3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide (PubChem CID 111869500) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide
PubChem CID111869500
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide
SMILESCC(C)Oc1ccc(N/C(=N/CC(C)(C)C(N)=O)NCCCOCC2CC2)cc1
InChIInChI=1S/C22H36N4O3/c1-16(2)29-19-10-8-18(9-11-19)26-21(25-15-22(3,4)20(23)27)24-12-5-13-28-14-17-6-7-17/h8-11,16-17H,5-7,12-15H2,1-4H3,(H2,23,27)(H2,24,25,26)
InChIKeySPPRYGPTBFDDEE-UHFFFAOYSA-N
XLogP3.16
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.16
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 3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide 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-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 111863121
N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide
CID 111869519
3-[[[2-(2-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111862848
3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111869056
3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111866639
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
1-[3-(cyclopropylmethoxy)propyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111860263
2-[3-(cyclopropylmethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863251
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111869005
2-[3-(cyclopropylmethoxy)propyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111869504
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111869087
N-tert-butyl-2-[[(3-methoxypropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111494539

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide (CID 111869500) is 3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide is CC(C)Oc1ccc(N/C(=N/CC(C)(C)C(N)=O)NCCCOCC2CC2)cc1.
What is the InChIKey of 3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide?
The InChIKey is SPPRYGPTBFDDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-16(2)29-19-10-8-18(9-11-19)26-21(25-15-22(3,4)20(23)27)24-12-5-13-28-14-17-6-7-17/h8-11,16-17H,5-7,12-15H2,1-4H3,(H2,23,27)(H2,24,25,26).
What are the key properties of 3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide?
3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide has a molecular weight of 404.56 g/mol, XLogP of 3.16, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 111869500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).