N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C18H31IN4O — CID 111937618

IUPACN-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCc1ccc(C)cc1C.I
InChIInChI=1S/C18H30N4O.HI/c1-6-15(4)22-17(23)9-10-20-18(19-5)21-12-16-8-7-13(2)11-14(16)3;/h7-8,11,15H,6,9-10,12H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyPFMWFUPARIBRMK-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.89
Rot. Bonds7

About N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111937618) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111937618
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC NameN-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCc1ccc(C)cc1C.I
InChIInChI=1S/C18H30N4O.HI/c1-6-15(4)22-17(23)9-10-20-18(19-5)21-12-16-8-7-13(2)11-14(16)3;/h7-8,11,15H,6,9-10,12H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyPFMWFUPARIBRMK-UHFFFAOYSA-N
XLogP2.89
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.89
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'}

Analyze N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butan-2-yl-3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111845166
N-[(2S)-butan-2-yl]-2-(2,4-dimethylphenyl)acetamide
CID 95875267
1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine
CID 110946158
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344412
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643
N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111956647
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344413
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246642
N-butan-2-yl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 110970995
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111938779
N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide
CID 110979277

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111937618) is N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is CCC(C)NC(=O)CCN/C(=N\C)NCc1ccc(C)cc1C.I.
What is the InChIKey of N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is PFMWFUPARIBRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-6-15(4)22-17(23)9-10-20-18(19-5)21-12-16-8-7-13(2)11-14(16)3;/h7-8,11,15H,6,9-10,12H2,1-5H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111937618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).