N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide

C16H24ClIN4O — CID 111962458

IUPACN-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)Nc1ccc(Cl)cc1)NC1CC1C.I
InChIInChI=1S/C16H23ClN4O.HI/c1-11-10-14(11)21-16(18-2)19-9-3-4-15(22)20-13-7-5-12(17)6-8-13;/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,20,22)(H2,18,19,21);1H
InChIKeyGDKSOWSRAXCNOY-UHFFFAOYSA-N
MW450.75 g/mol
LogP3.25
Rot. Bonds6

About N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide

N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 111962458) has the molecular formula C16H24ClIN4O and a molecular weight of 450.75 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide
PubChem CID111962458
Molecular FormulaC16H24ClIN4O
Molecular Weight450.75 g/mol
Exact Mass450.07
IUPAC NameN-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)Nc1ccc(Cl)cc1)NC1CC1C.I
InChIInChI=1S/C16H23ClN4O.HI/c1-11-10-14(11)21-16(18-2)19-9-3-4-15(22)20-13-7-5-12(17)6-8-13;/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,20,22)(H2,18,19,21);1H
InChIKeyGDKSOWSRAXCNOY-UHFFFAOYSA-N
XLogP3.25
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.75
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide?
The IUPAC name of N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide (CID 111962458) is N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide is C/N=C(\NCCCC(=O)Nc1ccc(Cl)cc1)NC1CC1C.I.
What is the InChIKey of N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide?
The InChIKey is GDKSOWSRAXCNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O.HI/c1-11-10-14(11)21-16(18-2)19-9-3-4-15(22)20-13-7-5-12(17)6-8-13;/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,20,22)(H2,18,19,21);1H.
What are the key properties of N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide?
N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 450.75 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111962458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).