2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide

C19H36IN5O2 — CID 110044496

IUPAC2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCC1)N1CCCC(CC(N)=O)C1.I
InChIInChI=1S/C19H35N5O2.HI/c1-23(2)18(26)13-22-19(21-12-15-7-4-3-5-8-15)24-10-6-9-16(14-24)11-17(20)25;/h15-16H,3-14H2,1-2H3,(H2,20,25)(H,21,22);1H
InChIKeyGECVRKIBKIPIPA-UHFFFAOYSA-N
MW493.43 g/mol
LogP1.81
Rot. Bonds6

About 2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide

2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide (PubChem CID 110044496) has the molecular formula C19H36IN5O2 and a molecular weight of 493.43 g/mol. Its IUPAC name is 2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
PubChem CID110044496
Molecular FormulaC19H36IN5O2
Molecular Weight493.43 g/mol
Exact Mass493.19
IUPAC Name2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCC1)N1CCCC(CC(N)=O)C1.I
InChIInChI=1S/C19H35N5O2.HI/c1-23(2)18(26)13-22-19(21-12-15-7-4-3-5-8-15)24-10-6-9-16(14-24)11-17(20)25;/h15-16H,3-14H2,1-2H3,(H2,20,25)(H,21,22);1H
InChIKeyGECVRKIBKIPIPA-UHFFFAOYSA-N
XLogP1.81
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
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

2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044500
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044466
2-[[(cyclohexylmethylamino)-(3-methylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110037309
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylsulfanylethyl)carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044504
ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110037250
2-[[(cyclohexylmethylamino)-pyrrolidin-1-ylmethylidene]amino]-N,N-dimethylacetamide
CID 111493030
ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110037408
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044456
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide
CID 110044463
2-[[(cyclohexylmethylamino)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110040689
2-[[(cyclohexylmethylamino)-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038560
2-[[(cyclohexylmethylamino)-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043430

Frequently Asked Questions

What is the IUPAC name of 2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide?
The IUPAC name of 2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide (CID 110044496) is 2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide.
What is the SMILES notation for 2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide?
The canonical SMILES for 2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC1CCCCC1)N1CCCC(CC(N)=O)C1.I.
What is the InChIKey of 2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide?
The InChIKey is GECVRKIBKIPIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2.HI/c1-23(2)18(26)13-22-19(21-12-15-7-4-3-5-8-15)24-10-6-9-16(14-24)11-17(20)25;/h15-16H,3-14H2,1-2H3,(H2,20,25)(H,21,22);1H.
What are the key properties of 2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide?
2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide has a molecular weight of 493.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide is sourced from PubChem (CID 110044496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).