N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide

C20H32FIN4O — CID 111286488

IUPACN-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCCCC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C20H31FN4O.HI/c1-3-22-20(25(2)15-16-8-7-9-17(21)14-16)23-13-12-19(26)24-18-10-5-4-6-11-18;/h7-9,14,18H,3-6,10-13,15H2,1-2H3,(H,22,23)(H,24,26);1H
InChIKeyGXMZFWVOQIFIQB-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.68
Rot. Bonds7

About N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide (PubChem CID 111286488) has the molecular formula C20H32FIN4O and a molecular weight of 490.41 g/mol. Its IUPAC name is N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
PubChem CID111286488
Molecular FormulaC20H32FIN4O
Molecular Weight490.41 g/mol
Exact Mass490.16
IUPAC NameN-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCCCC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C20H31FN4O.HI/c1-3-22-20(25(2)15-16-8-7-9-17(21)14-16)23-13-12-19(26)24-18-10-5-4-6-11-18;/h7-9,14,18H,3-6,10-13,15H2,1-2H3,(H,22,23)(H,24,26);1H
InChIKeyGXMZFWVOQIFIQB-UHFFFAOYSA-N
XLogP3.68
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111285600
3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285612
N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111286061
N-cyclohexyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide
CID 111307762
N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111285517
N-cyclopentyl-3-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]propanamide
CID 111396207
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111307121
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285941
1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111286262
N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 111242022
ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate
CID 111286057

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide (CID 111286488) is N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC1CCCCC1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is GXMZFWVOQIFIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O.HI/c1-3-22-20(25(2)15-16-8-7-9-17(21)14-16)23-13-12-19(26)24-18-10-5-4-6-11-18;/h7-9,14,18H,3-6,10-13,15H2,1-2H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 490.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111286488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).