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

C18H32N6O2 — CID 111730335

IUPACtert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(\NCCCc1cnn(C)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H32N6O2/c1-18(2,3)26-17(25)22-15-8-10-24(13-15)16(19-4)20-9-6-7-14-11-21-23(5)12-14/h11-12,15H,6-10,13H2,1-5H3,(H,19,20)(H,22,25)
InChIKeyHFIDCNVIOHVKIW-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.53
Rot. Bonds5

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

tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730335) has the molecular formula C18H32N6O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730335
Molecular FormulaC18H32N6O2
Molecular Weight364.49 g/mol
Exact Mass364.26
IUPAC Nametert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(\NCCCc1cnn(C)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H32N6O2/c1-18(2,3)26-17(25)22-15-8-10-24(13-15)16(19-4)20-9-6-7-14-11-21-23(5)12-14/h11-12,15H,6-10,13H2,1-5H3,(H,19,20)(H,22,25)
InChIKeyHFIDCNVIOHVKIW-UHFFFAOYSA-N
XLogP1.53
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
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

tert-butyl N-[1-[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729579
tert-butyl N-[1-[N'-methyl-N-(4-morpholin-4-ylbutyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730905
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-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730149
tert-butyl N-[1-[N-(2-ethylsulfonylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730849
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
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-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730893
tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[1-[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730646
tert-butyl N-[1-[N-(2-methoxy-2-phenylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729129

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730335) is tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(\NCCCc1cnn(C)c1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is HFIDCNVIOHVKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2/c1-18(2,3)26-17(25)22-15-8-10-24(13-15)16(19-4)20-9-6-7-14-11-21-23(5)12-14/h11-12,15H,6-10,13H2,1-5H3,(H,19,20)(H,22,25).
What are the key properties of tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 364.49 g/mol, XLogP of 1.53, 5 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-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).