2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide

C19H33IN4O — CID 111660160

IUPAC2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C19H32N4O.HI/c1-14-8-7-9-16(12-14)15(2)13-23-18(20-6)22-11-10-21-17(24)19(3,4)5;/h7-9,12,15H,10-11,13H2,1-6H3,(H,21,24)(H2,20,22,23);1H
InChIKeyJLLWSLVJRFCELI-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.04
Rot. Bonds6

About 2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide

2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 111660160) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
PubChem CID111660160
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C19H32N4O.HI/c1-14-8-7-9-16(12-14)15(2)13-23-18(20-6)22-11-10-21-17(24)19(3,4)5;/h7-9,12,15H,10-11,13H2,1-6H3,(H,21,24)(H2,20,22,23);1H
InChIKeyJLLWSLVJRFCELI-UHFFFAOYSA-N
XLogP3.04
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.04
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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Related Compounds

tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111660130
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111659239
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111987034
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111660168
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111659229
2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111659735
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111660071
1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659247
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111660023
3-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111659277
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111659388
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111660196

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide (CID 111660160) is 2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The InChIKey is JLLWSLVJRFCELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-14-8-7-9-16(12-14)15(2)13-23-18(20-6)22-11-10-21-17(24)19(3,4)5;/h7-9,12,15H,10-11,13H2,1-6H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of 2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 111660160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).