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

C15H25IN4O — CID 110954723

IUPAC3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC(C)C)NCc1ccccc1.I
InChIInChI=1S/C15H24N4O.HI/c1-12(2)19-14(20)9-10-17-15(16-3)18-11-13-7-5-4-6-8-13;/h4-8,12H,9-11H2,1-3H3,(H,19,20)(H2,16,17,18);1H
InChIKeyIBCMVENKWGZPET-UHFFFAOYSA-N
MW404.30 g/mol
LogP1.88
Rot. Bonds6

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

3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 110954723) has the molecular formula C15H25IN4O and a molecular weight of 404.30 g/mol. Its IUPAC name is 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID110954723
Molecular FormulaC15H25IN4O
Molecular Weight404.30 g/mol
Exact Mass404.11
IUPAC Name3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC(C)C)NCc1ccccc1.I
InChIInChI=1S/C15H24N4O.HI/c1-12(2)19-14(20)9-10-17-15(16-3)18-11-13-7-5-4-6-8-13;/h4-8,12H,9-11H2,1-3H3,(H,19,20)(H2,16,17,18);1H
InChIKeyIBCMVENKWGZPET-UHFFFAOYSA-N
XLogP1.88
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 51.88
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-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111131247
N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide
CID 111152016
N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373
N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111175520
3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111556184
3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111394779
3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111011259
3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111902342
N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111403784
N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111584399
N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109472981
N-benzyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide
CID 110981329

Frequently Asked Questions

What is the IUPAC name of 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide (CID 110954723) is 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide is C/N=C(\NCCC(=O)NC(C)C)NCc1ccccc1.I.
What is the InChIKey of 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is IBCMVENKWGZPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.HI/c1-12(2)19-14(20)9-10-17-15(16-3)18-11-13-7-5-4-6-8-13;/h4-8,12H,9-11H2,1-3H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 404.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 110954723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).