N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide

C19H31ClIN5O — CID 111416216

IUPACN-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NCCN1CCCCC1.I
InChIInChI=1S/C19H30ClN5O.HI/c1-15-16(20)7-6-8-17(15)24-18(26)9-10-22-19(21-2)23-11-14-25-12-4-3-5-13-25;/h6-8H,3-5,9-14H2,1-2H3,(H,24,26)(H2,21,22,23);1H
InChIKeyGRHQWRIAUXASNJ-UHFFFAOYSA-N
MW507.85 g/mol
LogP3.25
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide

N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111416216) has the molecular formula C19H31ClIN5O and a molecular weight of 507.85 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111416216
Molecular FormulaC19H31ClIN5O
Molecular Weight507.85 g/mol
Exact Mass507.13
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NCCN1CCCCC1.I
InChIInChI=1S/C19H30ClN5O.HI/c1-15-16(20)7-6-8-17(15)24-18(26)9-10-22-19(21-2)23-11-14-25-12-4-3-5-13-25;/h6-8H,3-5,9-14H2,1-2H3,(H,24,26)(H2,21,22,23);1H
InChIKeyGRHQWRIAUXASNJ-UHFFFAOYSA-N
XLogP3.25
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.85
LogP ≤ 53.25
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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tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886836
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'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111416216) is N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NCCN1CCCCC1.I.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is GRHQWRIAUXASNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O.HI/c1-15-16(20)7-6-8-17(15)24-18(26)9-10-22-19(21-2)23-11-14-25-12-4-3-5-13-25;/h6-8H,3-5,9-14H2,1-2H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 507.85 g/mol, XLogP of 3.25, 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'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111416216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).