tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C23H44N6O2 — CID 111993683

IUPACtert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H44N6O2/c1-22(2,3)31-21(30)26-19-9-14-28(17-19)20(24-4)25-18-23(10-15-27(5)16-11-23)29-12-7-6-8-13-29/h19H,6-18H2,1-5H3,(H,24,25)(H,26,30)
InChIKeyNAVKHVFGYXLONC-UHFFFAOYSA-N
MW436.65 g/mol
LogP2.11
Rot. Bonds4

About tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111993683) has the molecular formula C23H44N6O2 and a molecular weight of 436.65 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111993683
Molecular FormulaC23H44N6O2
Molecular Weight436.65 g/mol
Exact Mass436.35
IUPAC Nametert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H44N6O2/c1-22(2,3)31-21(30)26-19-9-14-28(17-19)20(24-4)25-18-23(10-15-27(5)16-11-23)29-12-7-6-8-13-29/h19H,6-18H2,1-5H3,(H,24,25)(H,26,30)
InChIKeyNAVKHVFGYXLONC-UHFFFAOYSA-N
XLogP2.11
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
N',4-dimethyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperidine-1-carboximidamide
CID 111497443
methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111992948
tert-butyl N-[1-(N'-methyl-N-prop-2-enylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729098
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996894
ethyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111497699
tert-butyl N-[1-[N-(2-ethylsulfonylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730849
tert-butyl N-[1-[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730587
tert-butyl N-[1-[N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730353
tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729253
tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729157
tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111993683) is tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is NAVKHVFGYXLONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N6O2/c1-22(2,3)31-21(30)26-19-9-14-28(17-19)20(24-4)25-18-23(10-15-27(5)16-11-23)29-12-7-6-8-13-29/h19H,6-18H2,1-5H3,(H,24,25)(H,26,30).
What are the key properties of tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 436.65 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111993683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).