N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide

C22H38IN5O — CID 111011060

IUPACN-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCC(=O)NC1CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-23-22(24-16-10-13-21(28)26-19-14-15-19)25-17-20(27(5-2)6-3)18-11-8-7-9-12-18;/h7-9,11-12,19-20H,4-6,10,13-17H2,1-3H3,(H,26,28)(H2,23,24,25);1H
InChIKeyJTHCTFWUNUEGNO-UHFFFAOYSA-N
MW515.48 g/mol
LogP3.30
Rot. Bonds12

About N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 111011060) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
PubChem CID111011060
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC NameN-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCC(=O)NC1CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-23-22(24-16-10-13-21(28)26-19-14-15-19)25-17-20(27(5-2)6-3)18-11-8-7-9-12-18;/h7-9,11-12,19-20H,4-6,10,13-17H2,1-3H3,(H,26,28)(H2,23,24,25);1H
InChIKeyJTHCTFWUNUEGNO-UHFFFAOYSA-N
XLogP3.30
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.30
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

N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide
CID 111677534
N-cyclopropyl-4-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948068
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111011066
N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111011003
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111011334
N-cyclopropyl-4-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111359240
N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide
CID 111135367
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644998
1-cyclopropyl-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 110989018
N-cyclopropyl-4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109409976
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
N-cyclopropyl-4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111905202

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide (CID 111011060) is N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide is CCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCC(=O)NC1CC1.I.
What is the InChIKey of N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide?
The InChIKey is JTHCTFWUNUEGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-4-23-22(24-16-10-13-21(28)26-19-14-15-19)25-17-20(27(5-2)6-3)18-11-8-7-9-12-18;/h7-9,11-12,19-20H,4-6,10,13-17H2,1-3H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111011060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).