ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide

C19H35IN4O3 — CID 110040110

IUPACethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCC(N/C(=N/CC(=O)N(C)C)NC2CCCC2)CC1.I
InChIInChI=1S/C19H34N4O3.HI/c1-4-26-18(25)14-9-11-16(12-10-14)22-19(20-13-17(24)23(2)3)21-15-7-5-6-8-15;/h14-16H,4-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyLFGWWNPJHMRPFQ-UHFFFAOYSA-N
MW494.42 g/mol
LogP2.29
Rot. Bonds6

About ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide

ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide (PubChem CID 110040110) has the molecular formula C19H35IN4O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
PubChem CID110040110
Molecular FormulaC19H35IN4O3
Molecular Weight494.42 g/mol
Exact Mass494.18
IUPAC Nameethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCC(N/C(=N/CC(=O)N(C)C)NC2CCCC2)CC1.I
InChIInChI=1S/C19H34N4O3.HI/c1-4-26-18(25)14-9-11-16(12-10-14)22-19(20-13-17(24)23(2)3)21-15-7-5-6-8-15;/h14-16H,4-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyLFGWWNPJHMRPFQ-UHFFFAOYSA-N
XLogP2.29
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
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-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
CID 110040143
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 110040152
2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038646
2-[[(cyclohexylamino)-(cyclopent-3-en-1-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047214
2-[[(cyclopentylamino)-(2-ethoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842470
2-[[(cyclopentylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042908
2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110047520
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
ethyl 4-(cyclooctylamino)cyclohexane-1-carboxylate
CID 60934314
ethyl 4-(cycloheptylamino)cyclohexane-1-carboxylate
CID 54867024

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide (CID 110040110) is ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide is CCOC(=O)C1CCC(N/C(=N/CC(=O)N(C)C)NC2CCCC2)CC1.I.
What is the InChIKey of ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
The InChIKey is LFGWWNPJHMRPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3.HI/c1-4-26-18(25)14-9-11-16(12-10-14)22-19(20-13-17(24)23(2)3)21-15-7-5-6-8-15;/h14-16H,4-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide?
ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide is sourced from PubChem (CID 110040110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).