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

C21H38N4O3 — CID 110040143

IUPACethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCCC2)CC1
InChIInChI=1S/C21H38N4O3/c1-4-28-20(27)17-10-12-18(13-11-17)24-21(23-15-19(26)25(2)3)22-14-16-8-6-5-7-9-16/h16-18H,4-15H2,1-3H3,(H2,22,23,24)
InChIKeyVBPFUMDMYAVCKG-UHFFFAOYSA-N
MW394.56 g/mol
LogP2.31
Rot. Bonds7

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

ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate (PubChem CID 110040143) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
PubChem CID110040143
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Nameethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCCC2)CC1
InChIInChI=1S/C21H38N4O3/c1-4-28-20(27)17-10-12-18(13-11-17)24-21(23-15-19(26)25(2)3)22-14-16-8-6-5-7-9-16/h16-18H,4-15H2,1-3H3,(H2,22,23,24)
InChIKeyVBPFUMDMYAVCKG-UHFFFAOYSA-N
XLogP2.31
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.31
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'}

Analyze ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 110040110
tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110040589
2-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042951
2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040907
2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042950
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 110040152
ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110037250
2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039155
2-[[(cyclohexylmethylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042422

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate (CID 110040143) is ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCCC2)CC1.
What is the InChIKey of ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is VBPFUMDMYAVCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-4-28-20(27)17-10-12-18(13-11-17)24-21(23-15-19(26)25(2)3)22-14-16-8-6-5-7-9-16/h16-18H,4-15H2,1-3H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate?
ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 394.56 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 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]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 110040143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).