tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate

C21H41N5O4 — CID 110044525

IUPACtert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate
SMILESCCN(CC1CCN(/C(=N/CC(=O)N(C)C)NCCOC)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H41N5O4/c1-8-25(20(28)30-21(2,3)4)16-17-9-12-26(13-10-17)19(22-11-14-29-7)23-15-18(27)24(5)6/h17H,8-16H2,1-7H3,(H,22,23)
InChIKeyVLGRVRZSWNYBIT-UHFFFAOYSA-N
MW427.59 g/mol
LogP1.64
Rot. Bonds8

About tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate

tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate (PubChem CID 110044525) has the molecular formula C21H41N5O4 and a molecular weight of 427.59 g/mol. Its IUPAC name is tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate
PubChem CID110044525
Molecular FormulaC21H41N5O4
Molecular Weight427.59 g/mol
Exact Mass427.32
IUPAC Nametert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate
SMILESCCN(CC1CCN(/C(=N/CC(=O)N(C)C)NCCOC)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H41N5O4/c1-8-25(20(28)30-21(2,3)4)16-17-9-12-26(13-10-17)19(22-11-14-29-7)23-15-18(27)24(5)6/h17H,8-16H2,1-7H3,(H,22,23)
InChIKeyVLGRVRZSWNYBIT-UHFFFAOYSA-N
XLogP1.64
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[[(2-methoxyethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035426
2-[[(2-methoxyethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035427
2-[[ethylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 112155742
2-[[ethylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 112155743
N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]acetamide
CID 112155763
Cyanoimino-[(ethoxycarbonylmethyl)-amino]-[3-(tert.-butyloxycarbonylamino)-piperidin-1-yl]-methane
CID 23137444
ethyl N-[(E)-{(3R)-3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}(cyanoimino)methyl]glycinate
CID 58874246
Lithium 1-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]ethoxycarbonyl]piperidine-4-carboxylate
CID 59099494
tert-butyl N-[[1-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]piperidin-4-yl]methyl]carbamate
CID 56278430
ethyl 1-[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 109391534
ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 109391542
tert-butyl N-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109391666

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate (CID 110044525) is tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate is CCN(CC1CCN(/C(=N/CC(=O)N(C)C)NCCOC)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate?
The InChIKey is VLGRVRZSWNYBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O4/c1-8-25(20(28)30-21(2,3)4)16-17-9-12-26(13-10-17)19(22-11-14-29-7)23-15-18(27)24(5)6/h17H,8-16H2,1-7H3,(H,22,23).
What are the key properties of tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate?
tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate has a molecular weight of 427.59 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]piperidin-4-yl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 110044525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).