2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

C20H28IN5O2 — CID 111146910

IUPAC2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCCCN2CCCC2=O)c1.I
InChIInChI=1S/C20H27N5O2.HI/c1-3-16-8-5-9-17(14-16)24-18(26)15-23-20(21-4-2)22-11-7-13-25-12-6-10-19(25)27;/h1,5,8-9,14H,4,6-7,10-13,15H2,2H3,(H,24,26)(H2,21,22,23);1H
InChIKeyMGISPXFGHICLDV-UHFFFAOYSA-N
MW497.38 g/mol
LogP1.79
Rot. Bonds8

About 2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111146910) has the molecular formula C20H28IN5O2 and a molecular weight of 497.38 g/mol. Its IUPAC name is 2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID111146910
Molecular FormulaC20H28IN5O2
Molecular Weight497.38 g/mol
Exact Mass497.13
IUPAC Name2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCCCN2CCCC2=O)c1.I
InChIInChI=1S/C20H27N5O2.HI/c1-3-16-8-5-9-17(14-16)24-18(26)15-23-20(21-4-2)22-11-7-13-25-12-6-10-19(25)27;/h1,5,8-9,14H,4,6-7,10-13,15H2,2H3,(H,24,26)(H2,21,22,23);1H
InChIKeyMGISPXFGHICLDV-UHFFFAOYSA-N
XLogP1.79
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111147672
2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111942581
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109471396
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111344947
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111894917
2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111408536
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146512
2-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111642092
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111930361
N-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111146878

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111146910) is 2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)C/N=C(\NCC)NCCCN2CCCC2=O)c1.I.
What is the InChIKey of 2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is MGISPXFGHICLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.HI/c1-3-16-8-5-9-17(14-16)24-18(26)15-23-20(21-4-2)22-11-7-13-25-12-6-10-19(25)27;/h1,5,8-9,14H,4,6-7,10-13,15H2,2H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of 2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111146910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).