N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide

C18H37IN4O2 — CID 111716771

IUPACN-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCC(=O)NC1CC1.I
InChIInChI=1S/C18H36N4O2.HI/c1-4-18(5-2,11-13-23)14-21-17(19-6-3)20-12-7-8-16(24)22-15-9-10-15;/h15,23H,4-14H2,1-3H3,(H,22,24)(H2,19,20,21);1H
InChIKeyDMBZSYMQRUYLRA-UHFFFAOYSA-N
MW468.42 g/mol
LogP2.41
Rot. Bonds12

About N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 111716771) has the molecular formula C18H37IN4O2 and a molecular weight of 468.42 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
PubChem CID111716771
Molecular FormulaC18H37IN4O2
Molecular Weight468.42 g/mol
Exact Mass468.20
IUPAC NameN-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCC(=O)NC1CC1.I
InChIInChI=1S/C18H36N4O2.HI/c1-4-18(5-2,11-13-23)14-21-17(19-6-3)20-12-7-8-16(24)22-15-9-10-15;/h15,23H,4-14H2,1-3H3,(H,22,24)(H2,19,20,21);1H
InChIKeyDMBZSYMQRUYLRA-UHFFFAOYSA-N
XLogP2.41
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.41
H-Bond Donors ≤ 54
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

1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111789769
N-cyclopropyl-4-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948068
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111716198
4-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111946619
N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide
CID 111400764
4-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111947391
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111716463
2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111789831
tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884562
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111716290
N-cyclopropyl-4-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]butanamide
CID 111662011
N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111197683

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide (CID 111716771) is N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCCCC(=O)NC1CC1.I.
What is the InChIKey of N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide?
The InChIKey is DMBZSYMQRUYLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O2.HI/c1-4-18(5-2,11-13-23)14-21-17(19-6-3)20-12-7-8-16(24)22-15-9-10-15;/h15,23H,4-14H2,1-3H3,(H,22,24)(H2,19,20,21);1H.
What are the key properties of N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 468.42 g/mol, XLogP of 2.41, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111716771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).