tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C18H35N5O3 — CID 111729427

IUPACtert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H35N5O3/c1-7-8-10-19-16(20-12-15(24)22(5)6)23-11-9-14(13-23)21-17(25)26-18(2,3)4/h14H,7-13H2,1-6H3,(H,19,20)(H,21,25)
InChIKeyYTVUCCZTAVXRHJ-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.42
Rot. Bonds6

About tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729427) has the molecular formula C18H35N5O3 and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729427
Molecular FormulaC18H35N5O3
Molecular Weight369.51 g/mol
Exact Mass369.27
IUPAC Nametert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H35N5O3/c1-7-8-10-19-16(20-12-15(24)22(5)6)23-11-9-14(13-23)21-17(25)26-18(2,3)4/h14H,7-13H2,1-6H3,(H,19,20)(H,21,25)
InChIKeyYTVUCCZTAVXRHJ-UHFFFAOYSA-N
XLogP1.42
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.42
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'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731025
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
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425
tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728964
ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate
CID 111729471
tert-butyl N-[1-[N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730353
tert-butyl N-[2-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111729372
methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252150
tert-butyl N-[1-[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729579
tert-butyl N-[1-[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730217
ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
CID 111729715

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729427) is tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCCCN/C(=N\CC(=O)N(C)C)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is YTVUCCZTAVXRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O3/c1-7-8-10-19-16(20-12-15(24)22(5)6)23-11-9-14(13-23)21-17(25)26-18(2,3)4/h14H,7-13H2,1-6H3,(H,19,20)(H,21,25).
What are the key properties of tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 369.51 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).