tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C21H30N6O2 — CID 111730593

IUPACtert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCc1ncc(-c2ccccc2)[nH]1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30N6O2/c1-21(2,3)29-20(28)25-16-10-11-27(14-16)19(22-4)24-13-18-23-12-17(26-18)15-8-6-5-7-9-15/h5-9,12,16H,10-11,13-14H2,1-4H3,(H,22,24)(H,23,26)(H,25,28)
InChIKeyYOLMNYVAHROQQR-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730593) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730593
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Nametert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCc1ncc(-c2ccccc2)[nH]1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30N6O2/c1-21(2,3)29-20(28)25-16-10-11-27(14-16)19(22-4)24-13-18-23-12-17(26-18)15-8-6-5-7-9-15/h5-9,12,16H,10-11,13-14H2,1-4H3,(H,22,24)(H,23,26)(H,25,28)
InChIKeyYOLMNYVAHROQQR-UHFFFAOYSA-N
XLogP2.75
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729949
tert-butyl N-[1-[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730063
tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729863
tert-butyl N-[1-[N-(2-methoxy-2-phenylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729129
tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729911
tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728943
tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729914
tert-butyl N-[1-[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730646
tert-butyl N-[1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730863
tert-butyl N-[1-[N'-methyl-N-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729484
tert-butyl N-[1-[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730593) is tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(/NCc1ncc(-c2ccccc2)[nH]1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is YOLMNYVAHROQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-21(2,3)29-20(28)25-16-10-11-27(14-16)19(22-4)24-13-18-23-12-17(26-18)15-8-6-5-7-9-15/h5-9,12,16H,10-11,13-14H2,1-4H3,(H,22,24)(H,23,26)(H,25,28).
What are the key properties of tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 398.51 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).