3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide

C17H27IN4O — CID 71879136

IUPAC3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCC(C)NC(=O)CCN/C(=N\Cc1ccccc1)NC1CC1.I
InChIInChI=1S/C17H26N4O.HI/c1-13(2)20-16(22)10-11-18-17(21-15-8-9-15)19-12-14-6-4-3-5-7-14;/h3-7,13,15H,8-12H2,1-2H3,(H,20,22)(H2,18,19,21);1H
InChIKeyCJELGCNRNAUWLL-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.42
Rot. Bonds7

About 3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide

3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 71879136) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID71879136
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCC(C)NC(=O)CCN/C(=N\Cc1ccccc1)NC1CC1.I
InChIInChI=1S/C17H26N4O.HI/c1-13(2)20-16(22)10-11-18-17(21-15-8-9-15)19-12-14-6-4-3-5-7-14;/h3-7,13,15H,8-12H2,1-2H3,(H,20,22)(H2,18,19,21);1H
InChIKeyCJELGCNRNAUWLL-UHFFFAOYSA-N
XLogP2.42
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110954723
3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide
CID 110992517
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111909059
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111635413
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-amino-2-benzyl-3-cyclopropylguanidine
CID 116511559
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
CID 110955045
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913327
3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111411189
3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111855237
3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111250135

Frequently Asked Questions

What is the IUPAC name of 3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide (CID 71879136) is 3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide is CC(C)NC(=O)CCN/C(=N\Cc1ccccc1)NC1CC1.I.
What is the InChIKey of 3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is CJELGCNRNAUWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-13(2)20-16(22)10-11-18-17(21-15-8-9-15)19-12-14-6-4-3-5-7-14;/h3-7,13,15H,8-12H2,1-2H3,(H,20,22)(H2,18,19,21);1H.
What are the key properties of 3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N'-benzyl-N-cyclopropylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 71879136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).