N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H29IN4OS — CID 111348923

IUPACN-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCc2cccs2)c1.I
InChIInChI=1S/C20H28N4OS.HI/c1-4-15(2)24-19(25)17-8-5-7-16(13-17)14-23-20(21-3)22-11-10-18-9-6-12-26-18;/h5-9,12-13,15H,4,10-11,14H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyRROXTOKKVBYAIO-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.80
Rot. Bonds8

About N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111348923) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111348923
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC NameN-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCc2cccs2)c1.I
InChIInChI=1S/C20H28N4OS.HI/c1-4-15(2)24-19(25)17-8-5-7-16(13-17)14-23-20(21-3)22-11-10-18-9-6-12-26-18;/h5-9,12-13,15H,4,10-11,14H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyRROXTOKKVBYAIO-UHFFFAOYSA-N
XLogP3.80
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]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-ethyl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111350186
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631862
N-butan-2-yl-3-[[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111932567
N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109472510
N-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111582312
1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110945359
N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111257318
N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111688025
3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111260083
N-butan-2-yl-3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111589575
N-methyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111259432
N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111846876

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111348923) is N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCc2cccs2)c1.I.
What is the InChIKey of N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is RROXTOKKVBYAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-4-15(2)24-19(25)17-8-5-7-16(13-17)14-23-20(21-3)22-11-10-18-9-6-12-26-18;/h5-9,12-13,15H,4,10-11,14H2,1-3H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111348923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).