N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide

C20H34IN5OS — CID 111012024

IUPACN-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)NC1CCCCC1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C20H33N5OS.HI/c1-21-20(23-15-19(26)24-16-8-3-2-4-9-16)22-14-17(18-10-7-13-27-18)25-11-5-6-12-25;/h7,10,13,16-17H,2-6,8-9,11-12,14-15H2,1H3,(H,24,26)(H2,21,22,23);1H
InChIKeyHAWSZDVGKWOKPU-UHFFFAOYSA-N
MW519.50 g/mol
LogP3.12
Rot. Bonds7

About N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide

N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111012024) has the molecular formula C20H34IN5OS and a molecular weight of 519.50 g/mol. Its IUPAC name is N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111012024
Molecular FormulaC20H34IN5OS
Molecular Weight519.50 g/mol
Exact Mass519.15
IUPAC NameN-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)NC1CCCCC1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C20H33N5OS.HI/c1-21-20(23-15-19(26)24-16-8-3-2-4-9-16)22-14-17(18-10-7-13-27-18)25-11-5-6-12-25;/h7,10,13,16-17H,2-6,8-9,11-12,14-15H2,1H3,(H,24,26)(H2,21,22,23);1H
InChIKeyHAWSZDVGKWOKPU-UHFFFAOYSA-N
XLogP3.12
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;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

1-cyclopentyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110991592
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111012730
N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111323475
1-cyclobutyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119146331
2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111323250
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111011947
N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111009032
cyclopentyl 4-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butanoate
CID 111827033
4-(cyclohexylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
CID 134057481
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760059
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]propanamide;hydrochloride
CID 52984652
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012511

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111012024) is N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCC(=O)NC1CCCCC1)NCC(c1cccs1)N1CCCC1.I.
What is the InChIKey of N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is HAWSZDVGKWOKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5OS.HI/c1-21-20(23-15-19(26)24-16-8-3-2-4-9-16)22-14-17(18-10-7-13-27-18)25-11-5-6-12-25;/h7,10,13,16-17H,2-6,8-9,11-12,14-15H2,1H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 519.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111012024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).