N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide

C19H38IN5O2 — CID 111385537

IUPACN-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCNC(=O)CC1CCCCC1.I
InChIInChI=1S/C19H37N5O2.HI/c1-5-20-18(23-14-17(26)24-19(2,3)4)22-12-11-21-16(25)13-15-9-7-6-8-10-15;/h15H,5-14H2,1-4H3,(H,21,25)(H,24,26)(H2,20,22,23);1H
InChIKeyKCADWARQDHWPLE-UHFFFAOYSA-N
MW495.45 g/mol
LogP2.16
Rot. Bonds8

About N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide

N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide (PubChem CID 111385537) has the molecular formula C19H38IN5O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide
PubChem CID111385537
Molecular FormulaC19H38IN5O2
Molecular Weight495.45 g/mol
Exact Mass495.21
IUPAC NameN-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCNC(=O)CC1CCCCC1.I
InChIInChI=1S/C19H37N5O2.HI/c1-5-20-18(23-14-17(26)24-19(2,3)4)22-12-11-21-16(25)13-15-9-7-6-8-10-15;/h15H,5-14H2,1-4H3,(H,21,25)(H,24,26)(H2,20,22,23);1H
InChIKeyKCADWARQDHWPLE-UHFFFAOYSA-N
XLogP2.16
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 52.16
H-Bond Donors ≤ 54
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

N-tert-butyl-2-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382741
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111929718
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111179117
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide
CID 111609942
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-2-cyclohexylacetamide
CID 111150491
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111152339
2-cyclopentyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109471268
2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 110941327
N-tert-butyl-2-[[ethylamino(propylamino)methylidene]amino]acetamide
CID 111226095
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 110965625
N-tert-butyl-2-[[(4-cycloheptyloxybutylamino)-(ethylamino)methylidene]amino]acetamide
CID 111767793
N-tert-butyl-2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetamide;hydroiodide
CID 110978288

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide (CID 111385537) is N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCNC(=O)CC1CCCCC1.I.
What is the InChIKey of N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide?
The InChIKey is KCADWARQDHWPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2.HI/c1-5-20-18(23-14-17(26)24-19(2,3)4)22-12-11-21-16(25)13-15-9-7-6-8-10-15;/h15H,5-14H2,1-4H3,(H,21,25)(H,24,26)(H2,20,22,23);1H.
What are the key properties of N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide?
N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide has a molecular weight of 495.45 g/mol, XLogP of 2.16, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide is sourced from PubChem (CID 111385537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).