ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C19H36IN5O3 — CID 110037408

IUPACethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCCCC2)CC1.I
InChIInChI=1S/C19H35N5O3.HI/c1-4-27-19(26)24-12-10-23(11-13-24)18(21-15-17(25)22(2)3)20-14-16-8-6-5-7-9-16;/h16H,4-15H2,1-3H3,(H,20,21);1H
InChIKeySAGFGLCHYCNVAZ-UHFFFAOYSA-N
MW509.43 g/mol
LogP1.99
Rot. Bonds5

About ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 110037408) has the molecular formula C19H36IN5O3 and a molecular weight of 509.43 g/mol. Its IUPAC name is ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID110037408
Molecular FormulaC19H36IN5O3
Molecular Weight509.43 g/mol
Exact Mass509.19
IUPAC Nameethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCCCC2)CC1.I
InChIInChI=1S/C19H35N5O3.HI/c1-4-27-19(26)24-12-10-23(11-13-24)18(21-15-17(25)22(2)3)20-14-16-8-6-5-7-9-16;/h16H,4-15H2,1-3H3,(H,20,21);1H
InChIKeySAGFGLCHYCNVAZ-UHFFFAOYSA-N
XLogP1.99
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
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 ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

2-[[(cyclohexylmethylamino)-pyrrolidin-1-ylmethylidene]amino]-N,N-dimethylacetamide
CID 111493030
ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110037250
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539222
2-[[(cyclohexylmethylamino)-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038560
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162997
2-[1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044496
2-[[(cyclohexylmethylamino)-(3-methylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110037309
2-[[(cyclohexylmethylamino)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110040689
2-[[(cyclohexylmethylamino)-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043430
2-[[[4-(cyclopentylmethoxy)piperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043470
2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048015
ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate
CID 110043013

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 110037408) is ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCCCC2)CC1.I.
What is the InChIKey of ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is SAGFGLCHYCNVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O3.HI/c1-4-27-19(26)24-12-10-23(11-13-24)18(21-15-17(25)22(2)3)20-14-16-8-6-5-7-9-16;/h16H,4-15H2,1-3H3,(H,20,21);1H.
What are the key properties of ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 509.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110037408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).