2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H43IN6O — CID 110044258

IUPAC2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC(C)Cc1c(C)nn(C)c1C.I
InChIInChI=1S/C22H42N6O.HI/c1-9-11-12-19(10-2)14-23-22(24-15-21(29)27(6)7)25-16(3)13-20-17(4)26-28(8)18(20)5;/h16,19H,9-15H2,1-8H3,(H2,23,24,25);1H
InChIKeyKPPNBQZLNLOCPK-UHFFFAOYSA-N
MW534.53 g/mol
LogP3.43
Rot. Bonds11

About 2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110044258) has the molecular formula C22H43IN6O and a molecular weight of 534.53 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110044258
Molecular FormulaC22H43IN6O
Molecular Weight534.53 g/mol
Exact Mass534.25
IUPAC Name2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC(C)Cc1c(C)nn(C)c1C.I
InChIInChI=1S/C22H42N6O.HI/c1-9-11-12-19(10-2)14-23-22(24-15-21(29)27(6)7)25-16(3)13-20-17(4)26-28(8)18(20)5;/h16,19H,9-15H2,1-8H3,(H2,23,24,25);1H
InChIKeyKPPNBQZLNLOCPK-UHFFFAOYSA-N
XLogP3.43
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide 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,N-dimethyl-2-[[propylamino-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]acetamide
CID 110044279
2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036584
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
CID 110044292
2-[[(2-ethylhexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111227438
2-[[(butan-2-ylamino)-(2-ethylbutylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545282
2-[[[2-(furan-2-yl)ethylamino]-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110058024
2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111517412
2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043310
2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040789
2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365194
2-[[(2-ethylhexylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941869
1-(2-hydroxypentyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 111508005

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110044258) is 2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC(C)Cc1c(C)nn(C)c1C.I.
What is the InChIKey of 2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is KPPNBQZLNLOCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O.HI/c1-9-11-12-19(10-2)14-23-22(24-15-21(29)27(6)7)25-16(3)13-20-17(4)26-28(8)18(20)5;/h16,19H,9-15H2,1-8H3,(H2,23,24,25);1H.
What are the key properties of 2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 534.53 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110044258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).