tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate

C21H39N5O3 — CID 110050178

IUPACtert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CC2CCC(NC(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C21H39N5O3/c1-7-8-11-22-19(23-12-18(27)25(5)6)26-13-15-9-10-17(16(15)14-26)24-20(28)29-21(2,3)4/h15-17H,7-14H2,1-6H3,(H,22,23)(H,24,28)
InChIKeyZHUOLHBIHVPTSM-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.06
Rot. Bonds6

About tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate

tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate (PubChem CID 110050178) has the molecular formula C21H39N5O3 and a molecular weight of 409.58 g/mol. Its IUPAC name is tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
PubChem CID110050178
Molecular FormulaC21H39N5O3
Molecular Weight409.58 g/mol
Exact Mass409.31
IUPAC Nametert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CC2CCC(NC(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C21H39N5O3/c1-7-8-11-22-19(23-12-18(27)25(5)6)26-13-15-9-10-17(16(15)14-26)24-20(28)29-21(2,3)4/h15-17H,7-14H2,1-6H3,(H,22,23)(H,24,28)
InChIKeyZHUOLHBIHVPTSM-UHFFFAOYSA-N
XLogP2.06
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729427
tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide
CID 110050181
tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 110050192
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043005
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425
tert-butyl N-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731025
methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252150
2-[[butylamino-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110043401
2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048015
2-[[butylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043742
tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 110040334
2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111741323

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate (CID 110050178) is tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate is CCCCN/C(=N\CC(=O)N(C)C)N1CC2CCC(NC(=O)OC(C)(C)C)C2C1.
What is the InChIKey of tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The InChIKey is ZHUOLHBIHVPTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O3/c1-7-8-11-22-19(23-12-18(27)25(5)6)26-13-15-9-10-17(16(15)14-26)24-20(28)29-21(2,3)4/h15-17H,7-14H2,1-6H3,(H,22,23)(H,24,28).
What are the key properties of tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate has a molecular weight of 409.58 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate is sourced from PubChem (CID 110050178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).