N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

C20H35IN4OS — CID 111581883

IUPACN-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C20H34N4OS.HI/c1-4-21-19(23-15-20(2,3)17-11-8-14-26-17)22-13-12-18(25)24-16-9-6-5-7-10-16;/h8,11,14,16H,4-7,9-10,12-13,15H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyNDZTUEJRFOHBSL-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.04
Rot. Bonds8

About N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111581883) has the molecular formula C20H35IN4OS and a molecular weight of 506.50 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111581883
Molecular FormulaC20H35IN4OS
Molecular Weight506.50 g/mol
Exact Mass506.16
IUPAC NameN-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C20H34N4OS.HI/c1-4-21-19(23-15-20(2,3)17-11-8-14-26-17)22-13-12-18(25)24-16-9-6-5-7-10-16;/h8,11,14,16H,4-7,9-10,12-13,15H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyNDZTUEJRFOHBSL-UHFFFAOYSA-N
XLogP4.04
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.04
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-cyclopentyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
CID 111582266
N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109418613
N-cyclohexyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide
CID 109418318
N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
CID 111582014
N-cyclohexyl-2-[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]acetamide
CID 109420200
N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111581369
1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985237
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581755
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111581471
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111581756
1-ethyl-3-(2-methylcyclopropyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582818
N-cyclopropyl-4-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948068

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111581883) is N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC(C)(C)c1cccs1)NCCC(=O)NC1CCCCC1.I.
What is the InChIKey of N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is NDZTUEJRFOHBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS.HI/c1-4-21-19(23-15-20(2,3)17-11-8-14-26-17)22-13-12-18(25)24-16-9-6-5-7-10-16;/h8,11,14,16H,4-7,9-10,12-13,15H2,1-3H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 506.50 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111581883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).