3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide

C24H33ClIN5O — CID 110986311

IUPAC3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1cccc(Cl)c1C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C24H32ClN5O.HI/c1-18-21(25)9-6-10-22(18)29-23(31)11-14-27-24(26-2)28-20-12-15-30(16-13-20)17-19-7-4-3-5-8-19;/h3-10,20H,11-17H2,1-2H3,(H,29,31)(H2,26,27,28);1H
InChIKeyRTUWOKMAIYCEGP-UHFFFAOYSA-N
MW569.92 g/mol
LogP4.42
Rot. Bonds7

About 3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide

3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (PubChem CID 110986311) has the molecular formula C24H33ClIN5O and a molecular weight of 569.92 g/mol. Its IUPAC name is 3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
PubChem CID110986311
Molecular FormulaC24H33ClIN5O
Molecular Weight569.92 g/mol
Exact Mass569.14
IUPAC Name3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1cccc(Cl)c1C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C24H32ClN5O.HI/c1-18-21(25)9-6-10-22(18)29-23(31)11-14-27-24(26-2)28-20-12-15-30(16-13-20)17-19-7-4-3-5-8-19;/h3-10,20H,11-17H2,1-2H3,(H,29,31)(H2,26,27,28);1H
InChIKeyRTUWOKMAIYCEGP-UHFFFAOYSA-N
XLogP4.42
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.92
LogP ≤ 54.42
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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CID 110987549
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N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
CID 110927766
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
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N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 110986629
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110986921
N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
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N-(3-chloro-2-methylphenyl)-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111262642
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzylpiperidin-4-yl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 110987468
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of 3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (CID 110986311) is 3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is C/N=C(\NCCC(=O)Nc1cccc(Cl)c1C)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The InChIKey is RTUWOKMAIYCEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O.HI/c1-18-21(25)9-6-10-22(18)29-23(31)11-14-27-24(26-2)28-20-12-15-30(16-13-20)17-19-7-4-3-5-8-19;/h3-10,20H,11-17H2,1-2H3,(H,29,31)(H2,26,27,28);1H.
What are the key properties of 3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide has a molecular weight of 569.92 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is sourced from PubChem (CID 110986311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).