N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C16H26ClIN4O2 — CID 111237412

IUPACN-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NC(C)COC.I
InChIInChI=1S/C16H25ClN4O2.HI/c1-11(10-23-4)20-16(18-3)19-9-8-15(22)21-14-7-5-6-13(17)12(14)2;/h5-7,11H,8-10H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyPBDJJRGEGCKAGU-UHFFFAOYSA-N
MW468.77 g/mol
LogP2.79
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111237412) has the molecular formula C16H26ClIN4O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111237412
Molecular FormulaC16H26ClIN4O2
Molecular Weight468.77 g/mol
Exact Mass468.08
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NC(C)COC.I
InChIInChI=1S/C16H25ClN4O2.HI/c1-11(10-23-4)20-16(18-3)19-9-8-15(22)21-14-7-5-6-13(17)12(14)2;/h5-7,11H,8-10H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyPBDJJRGEGCKAGU-UHFFFAOYSA-N
XLogP2.79
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.77
LogP ≤ 52.79
H-Bond Donors ≤ 53
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

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N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
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N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111237412) is N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NC(C)COC.I.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is PBDJJRGEGCKAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2.HI/c1-11(10-23-4)20-16(18-3)19-9-8-15(22)21-14-7-5-6-13(17)12(14)2;/h5-7,11H,8-10H2,1-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 468.77 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111237412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).