N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide

C18H39IN4O2 — CID 111714842

IUPACN-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCC(=O)NC(C)CC.I
InChIInChI=1S/C18H38N4O2.HI/c1-6-15(5)22-17(24)8-10-20-18(19-7-2)21-13-16(9-11-23)12-14(3)4;/h14-16,23H,6-13H2,1-5H3,(H,22,24)(H2,19,20,21);1H
InChIKeyQCZDXAIJNHDRLM-UHFFFAOYSA-N
MW470.44 g/mol
LogP2.51
Rot. Bonds12

About N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111714842) has the molecular formula C18H39IN4O2 and a molecular weight of 470.44 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111714842
Molecular FormulaC18H39IN4O2
Molecular Weight470.44 g/mol
Exact Mass470.21
IUPAC NameN-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCC(=O)NC(C)CC.I
InChIInChI=1S/C18H38N4O2.HI/c1-6-15(5)22-17(24)8-10-20-18(19-7-2)21-13-16(9-11-23)12-14(3)4;/h14-16,23H,6-13H2,1-5H3,(H,22,24)(H2,19,20,21);1H
InChIKeyQCZDXAIJNHDRLM-UHFFFAOYSA-N
XLogP2.51
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-butan-2-yl-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
CID 111890481
N-butan-2-yl-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179527
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide
CID 111715438
methyl 5-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111715794
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111715203
ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111714663
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methoxyethyl)guanidine
CID 111544953
N-butan-2-yl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129353
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714935

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111714842) is N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NCCC(=O)NC(C)CC.I.
What is the InChIKey of N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is QCZDXAIJNHDRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O2.HI/c1-6-15(5)22-17(24)8-10-20-18(19-7-2)21-13-16(9-11-23)12-14(3)4;/h14-16,23H,6-13H2,1-5H3,(H,22,24)(H2,19,20,21);1H.
What are the key properties of N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 470.44 g/mol, XLogP of 2.51, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111714842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).