N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C20H27IN4O2S — CID 111939536

IUPACN-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1cccc(OCC(=O)NC2CC2)c1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-2-21-20(23-12-16-8-9-27-14-16)22-11-15-4-3-5-18(10-15)26-13-19(25)24-17-6-7-17;/h3-5,8-10,14,17H,2,6-7,11-13H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyCXCDAMQJNYPLAW-UHFFFAOYSA-N
MW514.43 g/mol
LogP3.28
Rot. Bonds9

About N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111939536) has the molecular formula C20H27IN4O2S and a molecular weight of 514.43 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111939536
Molecular FormulaC20H27IN4O2S
Molecular Weight514.43 g/mol
Exact Mass514.09
IUPAC NameN-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1cccc(OCC(=O)NC2CC2)c1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-2-21-20(23-12-16-8-9-27-14-16)22-11-15-4-3-5-18(10-15)26-13-19(25)24-17-6-7-17;/h3-5,8-10,14,17H,2,6-7,11-13H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyCXCDAMQJNYPLAW-UHFFFAOYSA-N
XLogP3.28
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 53.28
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'}

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Related Compounds

N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111939556
1-[(3-ethoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939352
1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939502
N-cyclopropyl-2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 110940906
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941260
2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111196547
2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111357998
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111530514
2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111575271
N-cyclopropyl-2-[3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111621666
N-cyclopropyl-2-[3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111192350

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111939536) is N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1ccsc1)NCc1cccc(OCC(=O)NC2CC2)c1.I.
What is the InChIKey of N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is CXCDAMQJNYPLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.HI/c1-2-21-20(23-12-16-8-9-27-14-16)22-11-15-4-3-5-18(10-15)26-13-19(25)24-17-6-7-17;/h3-5,8-10,14,17H,2,6-7,11-13H2,1H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 514.43 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111939536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).