2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

C21H27IN6O — CID 111742776

IUPAC2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)N2CCC(c3cnn(C)c3)C2)c1.I
InChIInChI=1S/C21H26N6O.HI/c1-4-16-7-6-8-19(11-16)25-20(28)13-23-21(22-5-2)27-10-9-17(15-27)18-12-24-26(3)14-18;/h1,6-8,11-12,14,17H,5,9-10,13,15H2,2-3H3,(H,22,23)(H,25,28);1H
InChIKeyRYZNSQBOWTXFNX-UHFFFAOYSA-N
MW506.39 g/mol
LogP2.41
Rot. Bonds5

About 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111742776) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID111742776
Molecular FormulaC21H27IN6O
Molecular Weight506.39 g/mol
Exact Mass506.13
IUPAC Name2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)N2CCC(c3cnn(C)c3)C2)c1.I
InChIInChI=1S/C21H26N6O.HI/c1-4-16-7-6-8-19(11-16)25-20(28)13-23-21(22-5-2)27-10-9-17(15-27)18-12-24-26(3)14-18;/h1,6-8,11-12,14,17H,5,9-10,13,15H2,2-3H3,(H,22,23)(H,25,28);1H
InChIKeyRYZNSQBOWTXFNX-UHFFFAOYSA-N
XLogP2.41
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 52.41
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111144522
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111741699
2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111300370
N-[3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111742368
ethyl 1-[N-ethyl-N'-[2-(3-ethynylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155867
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111742839
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111740686
3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111740827
N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111740733
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111743040
3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111742166
N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742872

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111742776) is 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)C/N=C(\NCC)N2CCC(c3cnn(C)c3)C2)c1.I.
What is the InChIKey of 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is RYZNSQBOWTXFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.HI/c1-4-16-7-6-8-19(11-16)25-20(28)13-23-21(22-5-2)27-10-9-17(15-27)18-12-24-26(3)14-18;/h1,6-8,11-12,14,17H,5,9-10,13,15H2,2-3H3,(H,22,23)(H,25,28);1H.
What are the key properties of 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111742776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).