N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide

C19H29FN4OS — CID 111528267

IUPACN-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CCNC(=O)Cc1cccc(F)c1)NC1CCC(SC)C1
InChIInChI=1S/C19H29FN4OS/c1-3-21-19(24-16-7-8-17(13-16)26-2)23-10-9-22-18(25)12-14-5-4-6-15(20)11-14/h4-6,11,16-17H,3,7-10,12-13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyGKYYHICUYFAVMR-UHFFFAOYSA-N
MW380.53 g/mol
LogP2.32
Rot. Bonds8

About N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide

N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 111528267) has the molecular formula C19H29FN4OS and a molecular weight of 380.53 g/mol. Its IUPAC name is N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID111528267
Molecular FormulaC19H29FN4OS
Molecular Weight380.53 g/mol
Exact Mass380.20
IUPAC NameN-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CCNC(=O)Cc1cccc(F)c1)NC1CCC(SC)C1
InChIInChI=1S/C19H29FN4OS/c1-3-21-19(24-16-7-8-17(13-16)26-2)23-10-9-22-18(25)12-14-5-4-6-15(20)11-14/h4-6,11,16-17H,3,7-10,12-13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyGKYYHICUYFAVMR-UHFFFAOYSA-N
XLogP2.32
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.32
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-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111919977
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110988552
N-ethyl-3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111528638
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111528484
2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528172
N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111125636
3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-propylpropanamide
CID 111529779
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide
CID 111530365
1-ethyl-2-[(3-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530651
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
1-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110989245
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528186

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide (CID 111528267) is N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide is CCN/C(=N\CCNC(=O)Cc1cccc(F)c1)NC1CCC(SC)C1.
What is the InChIKey of N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is GKYYHICUYFAVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4OS/c1-3-21-19(24-16-7-8-17(13-16)26-2)23-10-9-22-18(25)12-14-5-4-6-15(20)11-14/h4-6,11,16-17H,3,7-10,12-13H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 380.53 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111528267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).