tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate

C18H34N4O2 — CID 111738344

IUPACtert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCN(C(=O)OC(C)(C)C)C1CC1)N1CCC(C)(C)C1
InChIInChI=1S/C18H34N4O2/c1-17(2,3)24-16(23)22(14-7-8-14)12-10-20-15(19-6)21-11-9-18(4,5)13-21/h14H,7-13H2,1-6H3,(H,19,20)
InChIKeyWWYWNRPWPYQWDP-UHFFFAOYSA-N
MW338.50 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate

tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate (PubChem CID 111738344) has the molecular formula C18H34N4O2 and a molecular weight of 338.50 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate
PubChem CID111738344
Molecular FormulaC18H34N4O2
Molecular Weight338.50 g/mol
Exact Mass338.27
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCN(C(=O)OC(C)(C)C)C1CC1)N1CCC(C)(C)C1
InChIInChI=1S/C18H34N4O2/c1-17(2,3)24-16(23)22(14-7-8-14)12-10-20-15(19-6)21-11-9-18(4,5)13-21/h14H,7-13H2,1-6H3,(H,19,20)
InChIKeyWWYWNRPWPYQWDP-UHFFFAOYSA-N
XLogP2.69
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111737996
tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 111145282
tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111738261
ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156890
tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111168065
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111002179
tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111526706
tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111211620
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-piperidin-4-ylcarbamate
CID 90457113
2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetic acid
CID 90205224
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111627021
tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111407172

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate (CID 111738344) is tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate is C/N=C(\NCCN(C(=O)OC(C)(C)C)C1CC1)N1CCC(C)(C)C1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The InChIKey is WWYWNRPWPYQWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2/c1-17(2,3)24-16(23)22(14-7-8-14)12-10-20-15(19-6)21-11-9-18(4,5)13-21/h14H,7-13H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate?
tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate has a molecular weight of 338.50 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111738344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).