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

C22H34FN5O — CID 111919977

IUPACN-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CCNC(=O)Cc1cccc(F)c1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C22H34FN5O/c1-2-24-22(27-19-10-13-28(16-19)20-8-3-4-9-20)26-12-11-25-21(29)15-17-6-5-7-18(23)14-17/h5-7,14,19-20H,2-4,8-13,15-16H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyQPMXBNQXXIWCQF-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.06
Rot. Bonds8

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

N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 111919977) has the molecular formula C22H34FN5O and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID111919977
Molecular FormulaC22H34FN5O
Molecular Weight403.55 g/mol
Exact Mass403.27
IUPAC NameN-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CCNC(=O)Cc1cccc(F)c1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C22H34FN5O/c1-2-24-22(27-19-10-13-28(16-19)20-8-3-4-9-20)26-12-11-25-21(29)15-17-6-5-7-18(23)14-17/h5-7,14,19-20H,2-4,8-13,15-16H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyQPMXBNQXXIWCQF-UHFFFAOYSA-N
XLogP2.06
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.06
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'}

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Related Compounds

N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111528267
2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111918757
3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111919954
N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111125636
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111918968
N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111919062
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111919787
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110988552
2-(3-anilinopropyl)-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide
CID 111918994
1-cyclopentyl-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110992329
2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111918729

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide (CID 111919977) is N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide is CCN/C(=N\CCNC(=O)Cc1cccc(F)c1)NC1CCN(C2CCCC2)C1.
What is the InChIKey of N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is QPMXBNQXXIWCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O/c1-2-24-22(27-19-10-13-28(16-19)20-8-3-4-9-20)26-12-11-25-21(29)15-17-6-5-7-18(23)14-17/h5-7,14,19-20H,2-4,8-13,15-16H2,1H3,(H,25,29)(H2,24,26,27).
What are the key properties of N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 403.55 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111919977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).