N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

C17H28ClIN4O — CID 111319745

IUPACN-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC(C)c1ccc(Cl)cc1.I
InChIInChI=1S/C17H27ClN4O.HI/c1-5-19-17(21-11-10-20-16(23)12(2)3)22-13(4)14-6-8-15(18)9-7-14;/h6-9,12-13H,5,10-11H2,1-4H3,(H,20,23)(H2,19,21,22);1H
InChIKeyONKMTVYXURCAMG-UHFFFAOYSA-N
MW466.80 g/mol
LogP3.35
Rot. Bonds7

About N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111319745) has the molecular formula C17H28ClIN4O and a molecular weight of 466.80 g/mol. Its IUPAC name is N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111319745
Molecular FormulaC17H28ClIN4O
Molecular Weight466.80 g/mol
Exact Mass466.10
IUPAC NameN-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC(C)c1ccc(Cl)cc1.I
InChIInChI=1S/C17H27ClN4O.HI/c1-5-19-17(21-11-10-20-16(23)12(2)3)22-13(4)14-6-8-15(18)9-7-14;/h6-9,12-13H,5,10-11H2,1-4H3,(H,20,23)(H2,19,21,22);1H
InChIKeyONKMTVYXURCAMG-UHFFFAOYSA-N
XLogP3.35
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.80
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111382462
N-[2-[[ethylamino-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111371685
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111002228
N-[2-[[ethylamino-[1-(2-methylphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111321960
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111319683
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-ethylurea
CID 94700038
N-[2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111989677
N-[2-[[[1-(2,4-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111310205
N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide
CID 138994545
1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111319760
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111310731
N-[2-[[(tert-butylamino)-(ethylamino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 110965196

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111319745) is N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\CCNC(=O)C(C)C)NC(C)c1ccc(Cl)cc1.I.
What is the InChIKey of N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is ONKMTVYXURCAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O.HI/c1-5-19-17(21-11-10-20-16(23)12(2)3)22-13(4)14-6-8-15(18)9-7-14;/h6-9,12-13H,5,10-11H2,1-4H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 466.80 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111319745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).