2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H31IN6O — CID 111741323

IUPAC2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C17H30N6O.HI/c1-5-6-8-18-17(19-11-16(24)21(2)3)23-9-7-14(13-23)15-10-20-22(4)12-15;/h10,12,14H,5-9,11,13H2,1-4H3,(H,18,19);1H
InChIKeyAPPREEBMDCVIQW-UHFFFAOYSA-N
MW462.38 g/mol
LogP1.66
Rot. Bonds6

About 2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111741323) has the molecular formula C17H31IN6O and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111741323
Molecular FormulaC17H31IN6O
Molecular Weight462.38 g/mol
Exact Mass462.16
IUPAC Name2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C17H30N6O.HI/c1-5-6-8-18-17(19-11-16(24)21(2)3)23-9-7-14(13-23)15-10-20-22(4)12-15;/h10,12,14H,5-9,11,13H2,1-4H3,(H,18,19);1H
InChIKeyAPPREEBMDCVIQW-UHFFFAOYSA-N
XLogP1.66
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]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-[[[3-(N-methylanilino)propylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111742924
N,N-dimethyl-2-[[[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide
CID 111741763
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041751
N'-methyl-3-(1-methylpyrazol-4-yl)-N-nonylpyrrolidine-1-carboximidamide;hydroiodide
CID 111742988
N-hexyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740555
N'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425
N'-[3-(dipropylamino)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741153
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(3-phenylpyrrolidin-1-yl)methylidene]amino]acetamide
CID 111723403
N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111740733
2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111724775

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111741323) is 2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of 2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is APPREEBMDCVIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O.HI/c1-5-6-8-18-17(19-11-16(24)21(2)3)23-9-7-14(13-23)15-10-20-22(4)12-15;/h10,12,14H,5-9,11,13H2,1-4H3,(H,18,19);1H.
What are the key properties of 2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111741323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).