N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

C15H24ClIN4O — CID 111092417

IUPACN-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCc1c(Cl)cccc1NC(=O)CCN/C(N)=N/CC(C)C.I
InChIInChI=1S/C15H23ClN4O.HI/c1-10(2)9-19-15(17)18-8-7-14(21)20-13-6-4-5-12(16)11(13)3;/h4-6,10H,7-9H2,1-3H3,(H,20,21)(H3,17,18,19);1H
InChIKeyREELABJZTPZAHO-UHFFFAOYSA-N
MW438.74 g/mol
LogP3.16
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111092417) has the molecular formula C15H24ClIN4O and a molecular weight of 438.74 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111092417
Molecular FormulaC15H24ClIN4O
Molecular Weight438.74 g/mol
Exact Mass438.07
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCc1c(Cl)cccc1NC(=O)CCN/C(N)=N/CC(C)C.I
InChIInChI=1S/C15H23ClN4O.HI/c1-10(2)9-19-15(17)18-8-7-14(21)20-13-6-4-5-12(16)11(13)3;/h4-6,10H,7-9H2,1-3H3,(H,20,21)(H3,17,18,19);1H
InChIKeyREELABJZTPZAHO-UHFFFAOYSA-N
XLogP3.16
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.74
LogP ≤ 53.16
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-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179142
2-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-3-methylpentanamide
CID 119762097
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 110944509
3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092419
2-chloro-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]benzamide
CID 7915102
N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
CID 110927766
7-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]heptanamide
CID 119762063
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
4-(aminomethyl)-N-(3-chloro-2-methylphenyl)hexanamide
CID 112517479
N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111237412
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111092417) is N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is Cc1c(Cl)cccc1NC(=O)CCN/C(N)=N/CC(C)C.I.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is REELABJZTPZAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O.HI/c1-10(2)9-19-15(17)18-8-7-14(21)20-13-6-4-5-12(16)11(13)3;/h4-6,10H,7-9H2,1-3H3,(H,20,21)(H3,17,18,19);1H.
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 438.74 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111092417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).