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

C18H31IN4OS — CID 111351459

IUPAC2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)CC1CCCCC1)NCCc1cccs1.I
InChIInChI=1S/C18H30N4OS.HI/c1-19-18(21-10-9-16-8-5-13-24-16)22-12-11-20-17(23)14-15-6-3-2-4-7-15;/h5,8,13,15H,2-4,6-7,9-12,14H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyURZNQXNNTCMOHA-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.16
Rot. Bonds8

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

2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111351459) has the molecular formula C18H31IN4OS and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111351459
Molecular FormulaC18H31IN4OS
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC Name2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)CC1CCCCC1)NCCc1cccs1.I
InChIInChI=1S/C18H30N4OS.HI/c1-19-18(21-10-9-16-8-5-13-24-16)22-12-11-20-17(23)14-15-6-3-2-4-7-15;/h5,8,13,15H,2-4,6-7,9-12,14H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyURZNQXNNTCMOHA-UHFFFAOYSA-N
XLogP3.16
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111351178
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111666751
2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111614545
2-cyclopentyl-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111899092
N-cyclopropyl-4-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]butanamide
CID 111348850
2-cyclopentyl-N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]acetamide;hydroiodide
CID 111225436
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111348848
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119148730
2-cyclopentyl-N-[2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111325741
2-[[(cyclohexylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111860532

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of 2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111351459) is 2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for 2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for 2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(/NCCNC(=O)CC1CCCCC1)NCCc1cccs1.I.
What is the InChIKey of 2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is URZNQXNNTCMOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS.HI/c1-19-18(21-10-9-16-8-5-13-24-16)22-12-11-20-17(23)14-15-6-3-2-4-7-15;/h5,8,13,15H,2-4,6-7,9-12,14H2,1H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 478.44 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111351459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).