N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide

C17H35IN4O2 — CID 111400764

IUPACN-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)NCCCOCC(C)C.I
InChIInChI=1S/C17H34N4O2.HI/c1-4-18-17(20-11-6-12-23-13-14(2)3)19-10-5-7-16(22)21-15-8-9-15;/h14-15H,4-13H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyRIIXZGXKGGDWPY-UHFFFAOYSA-N
MW454.40 g/mol
LogP2.28
Rot. Bonds12

About N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide (PubChem CID 111400764) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide
PubChem CID111400764
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC NameN-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)NCCCOCC(C)C.I
InChIInChI=1S/C17H34N4O2.HI/c1-4-18-17(20-11-6-12-23-13-14(2)3)19-10-5-7-16(22)21-15-8-9-15;/h14-15H,4-13H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyRIIXZGXKGGDWPY-UHFFFAOYSA-N
XLogP2.28
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 52.28
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111694062
N-cyclopropyl-4-[[(cyclopropylamino)-(ethylamino)methylidene]amino]butanamide
CID 110988911
tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884562
4-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111946619
4-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111947391
4-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 110991754
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-cyclopropyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 75511893
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111392977
N-cyclopropyl-4-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 111649683

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide (CID 111400764) is N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide is CCN/C(=N\CCCC(=O)NC1CC1)NCCCOCC(C)C.I.
What is the InChIKey of N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide?
The InChIKey is RIIXZGXKGGDWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-4-18-17(20-11-6-12-23-13-14(2)3)19-10-5-7-16(22)21-15-8-9-15;/h14-15H,4-13H2,1-3H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 2.28, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide is sourced from PubChem (CID 111400764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).