N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C20H29IN6O — CID 111414642

IUPACN,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C20H28N6O.HI/c1-16(2)11-21-20(22-13-19(27)24(3)4)25(5)14-17-12-23-26(15-17)18-9-7-6-8-10-18;/h6-10,12,15H,1,11,13-14H2,2-5H3,(H,21,22);1H
InChIKeyYATREFBCLBERDH-UHFFFAOYSA-N
MW496.40 g/mol
LogP2.53
Rot. Bonds7

About N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111414642) has the molecular formula C20H29IN6O and a molecular weight of 496.40 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111414642
Molecular FormulaC20H29IN6O
Molecular Weight496.40 g/mol
Exact Mass496.14
IUPAC NameN,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C20H28N6O.HI/c1-16(2)11-21-20(22-13-19(27)24(3)4)25(5)14-17-12-23-26(15-17)18-9-7-6-8-10-18;/h6-10,12,15H,1,11,13-14H2,2-5H3,(H,21,22);1H
InChIKeyYATREFBCLBERDH-UHFFFAOYSA-N
XLogP2.53
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501690
N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111414654
2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111414634
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414668
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049314
2-(benzhydrylamino)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 24648715
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519484
2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494555
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286134

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 111414642) is N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is YATREFBCLBERDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.HI/c1-16(2)11-21-20(22-13-19(27)24(3)4)25(5)14-17-12-23-26(15-17)18-9-7-6-8-10-18;/h6-10,12,15H,1,11,13-14H2,2-5H3,(H,21,22);1H.
What are the key properties of N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111414642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).