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

C22H32N4OS — CID 111582312

IUPACN-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCC(C)(C)c2cccs2)c1
InChIInChI=1S/C22H32N4OS/c1-6-16(2)26-20(27)18-10-7-9-17(13-18)14-24-21(23-5)25-15-22(3,4)19-11-8-12-28-19/h7-13,16H,6,14-15H2,1-5H3,(H,26,27)(H2,23,24,25)
InChIKeyLFWZUQPAEIDXPC-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.92
Rot. Bonds8

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

N-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111582312) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111582312
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC NameN-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCC(C)(C)c2cccs2)c1
InChIInChI=1S/C22H32N4OS/c1-6-16(2)26-20(27)18-10-7-9-17(13-18)14-24-21(23-5)25-15-22(3,4)19-11-8-12-28-19/h7-13,16H,6,14-15H2,1-5H3,(H,26,27)(H2,23,24,25)
InChIKeyLFWZUQPAEIDXPC-UHFFFAOYSA-N
XLogP3.92
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.92
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'}

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Related Compounds

2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111581727
N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111348923
N-butan-2-yl-3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide
CID 110980433
N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109472510
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581501
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-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide
CID 110948288
N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111376120
N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111846876
N-[(2R)-butan-2-yl]-3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzamide
CID 97230259
N-butan-2-yl-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111705581
N-butan-2-yl-3-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111412338

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide (CID 111582312) is N-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide is CCC(C)NC(=O)c1cccc(CN/C(=N/C)NCC(C)(C)c2cccs2)c1.
What is the InChIKey of N-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is LFWZUQPAEIDXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-6-16(2)26-20(27)18-10-7-9-17(13-18)14-24-21(23-5)25-15-22(3,4)19-11-8-12-28-19/h7-13,16H,6,14-15H2,1-5H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
N-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 400.59 g/mol, XLogP of 3.92, 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-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111582312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).