N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

C18H30IN5O2 — CID 111385517

IUPACN-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1ccccc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C18H29N5O2.HI/c1-18(2,3)23-15(24)13-22-17(19-4)21-12-8-11-20-16(25)14-9-6-5-7-10-14;/h5-7,9-10H,8,11-13H2,1-4H3,(H,20,25)(H,23,24)(H2,19,21,22);1H
InChIKeyROGUVRKASUPOPE-UHFFFAOYSA-N
MW475.38 g/mol
LogP1.50
Rot. Bonds7

About N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111385517) has the molecular formula C18H30IN5O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID111385517
Molecular FormulaC18H30IN5O2
Molecular Weight475.38 g/mol
Exact Mass475.14
IUPAC NameN-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1ccccc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C18H29N5O2.HI/c1-18(2,3)23-15(24)13-22-17(19-4)21-12-8-11-20-16(25)14-9-6-5-7-10-14;/h5-7,9-10H,8,11-13H2,1-4H3,(H,20,25)(H,23,24)(H2,19,21,22);1H
InChIKeyROGUVRKASUPOPE-UHFFFAOYSA-N
XLogP1.50
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

Analyze N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;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-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 110966053
4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111383899
N-tert-butyl-2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]acetamide
CID 111382923
N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383398
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide
CID 111005689
2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385049
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111128588
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383210
2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382785
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111362723
N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111385668

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 111385517) is N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is C/N=C(/NCCCNC(=O)c1ccccc1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is ROGUVRKASUPOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.HI/c1-18(2,3)23-15(24)13-22-17(19-4)21-12-8-11-20-16(25)14-9-6-5-7-10-14;/h5-7,9-10H,8,11-13H2,1-4H3,(H,20,25)(H,23,24)(H2,19,21,22);1H.
What are the key properties of N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 1.50, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111385517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).