2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

C19H31FIN5O — CID 111317349

IUPAC2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C19H30FN5O.HI/c1-4-21-19(24-16-8-10-25(11-9-16)14(2)3)22-13-18(26)23-17-7-5-6-15(20)12-17;/h5-7,12,14,16H,4,8-11,13H2,1-3H3,(H,23,26)(H2,21,22,24);1H
InChIKeyFKMSHPVNTHIXMX-UHFFFAOYSA-N
MW491.39 g/mol
LogP2.81
Rot. Bonds6

About 2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111317349) has the molecular formula C19H31FIN5O and a molecular weight of 491.39 g/mol. Its IUPAC name is 2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID111317349
Molecular FormulaC19H31FIN5O
Molecular Weight491.39 g/mol
Exact Mass491.16
IUPAC Name2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C19H30FN5O.HI/c1-4-21-19(24-16-8-10-25(11-9-16)14(2)3)22-13-18(26)23-17-7-5-6-15(20)12-17;/h5-7,12,14,16H,4,8-11,13H2,1-3H3,(H,23,26)(H2,21,22,24);1H
InChIKeyFKMSHPVNTHIXMX-UHFFFAOYSA-N
XLogP2.81
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 52.81
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111319163
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111930853
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111503283
2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111001379
2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-propylacetamide
CID 111318596
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965529
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111247566
2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111965690
2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111915114
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 109376405
2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364702

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (CID 111317349) is 2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cccc(F)c1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is FKMSHPVNTHIXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O.HI/c1-4-21-19(24-16-8-10-25(11-9-16)14(2)3)22-13-18(26)23-17-7-5-6-15(20)12-17;/h5-7,12,14,16H,4,8-11,13H2,1-3H3,(H,23,26)(H2,21,22,24);1H.
What are the key properties of 2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 491.39 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111317349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).