N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C18H29IN4O — CID 111900894

IUPACN-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCCC1)NCc1cccc(C)c1.I
InChIInChI=1S/C18H28N4O.HI/c1-14-6-5-7-15(12-14)13-21-18(19-2)20-11-10-17(23)22-16-8-3-4-9-16;/h5-7,12,16H,3-4,8-11,13H2,1-2H3,(H,22,23)(H2,19,20,21);1H
InChIKeyJZPRQIXOLRPMDK-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.73
Rot. Bonds6

About N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111900894) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111900894
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC NameN-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCCC1)NCc1cccc(C)c1.I
InChIInChI=1S/C18H28N4O.HI/c1-14-6-5-7-15(12-14)13-21-18(19-2)20-11-10-17(23)22-16-8-3-4-9-16;/h5-7,12,16H,3-4,8-11,13H2,1-2H3,(H,22,23)(H2,19,20,21);1H
InChIKeyJZPRQIXOLRPMDK-UHFFFAOYSA-N
XLogP2.73
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.73
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

N-cyclohexyl-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111854053
N-cyclopentyl-3-[(3-methylphenyl)methylamino]propanamide
CID 109013435
N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111635358
N-cyclohexyl-3-[(3-methylphenyl)methylamino]propanamide
CID 109013960
N-cyclohexyl-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111183146
N-cyclopentyl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111957672
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
N-cyclohexyl-2-(3-methylphenyl)acetamide
CID 6467373
N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111690331
N-[3-(cyclopentylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191350
N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111229934
2-[3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111947238

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111900894) is N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NC1CCCC1)NCc1cccc(C)c1.I.
What is the InChIKey of N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is JZPRQIXOLRPMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-14-6-5-7-15(12-14)13-21-18(19-2)20-11-10-17(23)22-16-8-3-4-9-16;/h5-7,12,16H,3-4,8-11,13H2,1-2H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111900894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).