2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide

C22H31N5O — CID 111918729

IUPAC2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NC2CCN(C3CCCC3)C2)c1
InChIInChI=1S/C22H31N5O/c1-3-17-8-7-9-18(14-17)25-21(28)15-24-22(23-4-2)26-19-12-13-27(16-19)20-10-5-6-11-20/h1,7-9,14,19-20H,4-6,10-13,15-16H2,2H3,(H,25,28)(H2,23,24,26)
InChIKeyWQLZLEXTAYXUBF-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.18
Rot. Bonds6

About 2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide

2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide (PubChem CID 111918729) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
PubChem CID111918729
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NC2CCN(C3CCCC3)C2)c1
InChIInChI=1S/C22H31N5O/c1-3-17-8-7-9-18(14-17)25-21(28)15-24-22(23-4-2)26-19-12-13-27(16-19)20-10-5-6-11-20/h1,7-9,14,19-20H,4-6,10-13,15-16H2,2H3,(H,25,28)(H2,23,24,26)
InChIKeyWQLZLEXTAYXUBF-UHFFFAOYSA-N
XLogP2.18
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111919002
2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111144522
N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111919977
N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111918623
3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111919954
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111918424
2-(3-anilinopropyl)-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide
CID 111918994
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111942581
2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111146910
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111344947
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111930361

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The IUPAC name of 2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide (CID 111918729) is 2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide.
What is the SMILES notation for 2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The canonical SMILES for 2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide is C#Cc1cccc(NC(=O)C/N=C(\NCC)NC2CCN(C3CCCC3)C2)c1.
What is the InChIKey of 2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The InChIKey is WQLZLEXTAYXUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-3-17-8-7-9-18(14-17)25-21(28)15-24-22(23-4-2)26-19-12-13-27(16-19)20-10-5-6-11-20/h1,7-9,14,19-20H,4-6,10-13,15-16H2,2H3,(H,25,28)(H2,23,24,26).
What are the key properties of 2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide has a molecular weight of 381.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide is sourced from PubChem (CID 111918729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).