2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

C22H33IN4OS — CID 111581727

IUPAC2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCC(C)(C)c2cccs2)c1.I
InChIInChI=1S/C22H32N4OS.HI/c1-6-16(2)20(27)26-18-10-7-9-17(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);1H
InChIKeyLLQVRBAMEUODAU-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.99
Rot. Bonds8

About 2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111581727) has the molecular formula C22H33IN4OS and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111581727
Molecular FormulaC22H33IN4OS
Molecular Weight528.50 g/mol
Exact Mass528.14
IUPAC Name2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCC(C)(C)c2cccs2)c1.I
InChIInChI=1S/C22H32N4OS.HI/c1-6-16(2)20(27)26-18-10-7-9-17(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);1H
InChIKeyLLQVRBAMEUODAU-UHFFFAOYSA-N
XLogP4.99
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.99
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'}

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Related Compounds

N-butan-2-yl-3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111582312
N-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 110943285
N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111384643
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111131496
2-methyl-N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 110967845
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581501
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111710149
2-methyl-N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111615941
N-[3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111248245
2-methyl-N-[3-[[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111970892
N-[3-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111880640

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111581727) is 2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCC(C)(C)c2cccs2)c1.I.
What is the InChIKey of 2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is LLQVRBAMEUODAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS.HI/c1-6-16(2)20(27)26-18-10-7-9-17(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);1H.
What are the key properties of 2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 528.50 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111581727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).