3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide

C19H40IN5O — CID 111324711

IUPAC3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCC(=O)NC(C)CC.I
InChIInChI=1S/C19H39N5O.HI/c1-4-17(3)23-18(25)11-13-22-19(20-5-2)21-12-10-16-24-14-8-6-7-9-15-24;/h17H,4-16H2,1-3H3,(H,23,25)(H2,20,21,22);1H
InChIKeyJYWIHKAXFRSHPB-UHFFFAOYSA-N
MW481.47 g/mol
LogP2.73
Rot. Bonds10

About 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide

3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide (PubChem CID 111324711) has the molecular formula C19H40IN5O and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
PubChem CID111324711
Molecular FormulaC19H40IN5O
Molecular Weight481.47 g/mol
Exact Mass481.23
IUPAC Name3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCC(=O)NC(C)CC.I
InChIInChI=1S/C19H39N5O.HI/c1-4-17(3)23-18(25)11-13-22-19(20-5-2)21-12-10-16-24-14-8-6-7-9-15-24;/h17H,4-16H2,1-3H3,(H,23,25)(H2,20,21,22);1H
InChIKeyJYWIHKAXFRSHPB-UHFFFAOYSA-N
XLogP2.73
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 52.73
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-butan-2-yl-3-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]propanamide
CID 111187571
N-butan-2-yl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129353
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111325366
N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111415168
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111324750
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143
3-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111187811
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111324983
1-butan-2-yl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110944473
N-butan-2-yl-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111404237

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide (CID 111324711) is 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide is CCN/C(=N\CCCN1CCCCCC1)NCCC(=O)NC(C)CC.I.
What is the InChIKey of 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide?
The InChIKey is JYWIHKAXFRSHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O.HI/c1-4-17(3)23-18(25)11-13-22-19(20-5-2)21-12-10-16-24-14-8-6-7-9-15-24;/h17H,4-16H2,1-3H3,(H,23,25)(H2,20,21,22);1H.
What are the key properties of 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide?
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide has a molecular weight of 481.47 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111324711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).