ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate

C21H37N5O3 — CID 110043013

IUPACethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)N2CC3CCCCC3C2)CC1
InChIInChI=1S/C21H37N5O3/c1-4-29-21(28)25-11-9-18(10-12-25)23-20(22-13-19(27)24(2)3)26-14-16-7-5-6-8-17(16)15-26/h16-18H,4-15H2,1-3H3,(H,22,23)
InChIKeyJRPJJPPQCMORCH-UHFFFAOYSA-N
MW407.56 g/mol
LogP1.76
Rot. Bonds4

About ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate (PubChem CID 110043013) has the molecular formula C21H37N5O3 and a molecular weight of 407.56 g/mol. Its IUPAC name is ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate
PubChem CID110043013
Molecular FormulaC21H37N5O3
Molecular Weight407.56 g/mol
Exact Mass407.29
IUPAC Nameethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)N2CC3CCCCC3C2)CC1
InChIInChI=1S/C21H37N5O3/c1-4-29-21(28)25-11-9-18(10-12-25)23-20(22-13-19(27)24(2)3)26-14-16-7-5-6-8-17(16)15-26/h16-18H,4-15H2,1-3H3,(H,22,23)
InChIKeyJRPJJPPQCMORCH-UHFFFAOYSA-N
XLogP1.76
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 51.76
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'}

Analyze ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[[(cyclopentylamino)-(3-cyclopropylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 86791763
2-[[(cyclohexylamino)-[3-(diethylamino)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110039087
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043005
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111776995
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043015
ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110037408
ethyl 4-[[N-(3-cyclohexyloxypropyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111863029
ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110033864
2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 86791749
2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042033
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110045880
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of 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) is ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)N2CC3CCCCC3C2)CC1.
What is the InChIKey of ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is JRPJJPPQCMORCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3/c1-4-29-21(28)25-11-9-18(10-12-25)23-20(22-13-19(27)24(2)3)26-14-16-7-5-6-8-17(16)15-26/h16-18H,4-15H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 407.56 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 110043013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).