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

C21H44IN5O2 — CID 111936282

IUPACN-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCC(=O)NC(C)CC.I
InChIInChI=1S/C21H43N5O2.HI/c1-6-17(5)25-20(27)10-11-23-21(22-9-4)24-16-19(18(7-2)8-3)26-12-14-28-15-13-26;/h17-19H,6-16H2,1-5H3,(H,25,27)(H2,22,23,24);1H
InChIKeyZTBYILKYKLWNMV-UHFFFAOYSA-N
MW525.52 g/mol
LogP2.60
Rot. Bonds12

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

N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111936282) has the molecular formula C21H44IN5O2 and a molecular weight of 525.52 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111936282
Molecular FormulaC21H44IN5O2
Molecular Weight525.52 g/mol
Exact Mass525.25
IUPAC NameN-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCC(=O)NC(C)CC.I
InChIInChI=1S/C21H43N5O2.HI/c1-6-17(5)25-20(27)10-11-23-21(22-9-4)24-16-19(18(7-2)8-3)26-12-14-28-15-13-26;/h17-19H,6-16H2,1-5H3,(H,25,27)(H2,22,23,24);1H
InChIKeyZTBYILKYKLWNMV-UHFFFAOYSA-N
XLogP2.60
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-morpholin-4-ylethyl)carbamimidoyl]amino]propanamide
CID 111187571
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344010
N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111936331
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-sulfamoylethyl)guanidine
CID 111936761
N-butan-2-yl-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179527
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111936689
N-butan-2-yl-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
CID 111890481
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111366366
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111936492
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111936530
3-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111187811
N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111936667

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111936282) is N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCC(=O)NC(C)CC.I.
What is the InChIKey of N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is ZTBYILKYKLWNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O2.HI/c1-6-17(5)25-20(27)10-11-23-21(22-9-4)24-16-19(18(7-2)8-3)26-12-14-28-15-13-26;/h17-19H,6-16H2,1-5H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 525.52 g/mol, XLogP of 2.60, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111936282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).