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

C22H32N6O2 — CID 111729949

IUPACtert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N6O2/c1-5-23-20(28-12-11-17(15-28)26-21(29)30-22(2,3)4)25-14-19-24-13-18(27-19)16-9-7-6-8-10-16/h6-10,13,17H,5,11-12,14-15H2,1-4H3,(H,23,25)(H,24,27)(H,26,29)
InChIKeyUJFILHZRAHCUTE-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.14
Rot. Bonds5

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

tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729949) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729949
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N6O2/c1-5-23-20(28-12-11-17(15-28)26-21(29)30-22(2,3)4)25-14-19-24-13-18(27-19)16-9-7-6-8-10-16/h6-10,13,17H,5,11-12,14-15H2,1-4H3,(H,23,25)(H,24,27)(H,26,29)
InChIKeyUJFILHZRAHCUTE-UHFFFAOYSA-N
XLogP3.14
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.14
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'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730593
tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730226
tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729916
tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729721
N-ethyl-4-phenoxy-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]piperidine-1-carboximidamide
CID 109427575
tert-butyl N-[1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984699
tert-butyl N-[1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729412
tert-butyl N-[1-[N-ethyl-N'-(2-methoxy-2-phenylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729335
N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526075
tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729108
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
tert-butyl N-[1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729949) is tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is UJFILHZRAHCUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-5-23-20(28-12-11-17(15-28)26-21(29)30-22(2,3)4)25-14-19-24-13-18(27-19)16-9-7-6-8-10-16/h6-10,13,17H,5,11-12,14-15H2,1-4H3,(H,23,25)(H,24,27)(H,26,29).
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 412.54 g/mol, XLogP of 3.14, 5 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-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).