tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C23H36FN5O3 — CID 111729869

IUPACtert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCC(c1cccc(F)c1)N1CCOCC1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H36FN5O3/c1-23(2,3)32-22(30)27-19-8-9-29(16-19)21(25-4)26-15-20(28-10-12-31-13-11-28)17-6-5-7-18(24)14-17/h5-7,14,19-20H,8-13,15-16H2,1-4H3,(H,25,26)(H,27,30)
InChIKeyIGYOTNNTTBTTRB-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.37
Rot. Bonds5

About tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729869) has the molecular formula C23H36FN5O3 and a molecular weight of 449.57 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729869
Molecular FormulaC23H36FN5O3
Molecular Weight449.57 g/mol
Exact Mass449.28
IUPAC Nametert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCC(c1cccc(F)c1)N1CCOCC1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H36FN5O3/c1-23(2,3)32-22(30)27-19-8-9-29(16-19)21(25-4)26-15-20(28-10-12-31-13-11-28)17-6-5-7-18(24)14-17/h5-7,14,19-20H,8-13,15-16H2,1-4H3,(H,25,26)(H,27,30)
InChIKeyIGYOTNNTTBTTRB-UHFFFAOYSA-N
XLogP2.37
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.37
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

N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746888
tert-butyl N-[1-[N-(2-methoxy-2-phenylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729129
tert-butyl N-[1-[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730149
ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329660
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913917
tert-butyl N-[1-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730624
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
1-cyclopentyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110990466
tert-butyl N-[1-[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730057
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167120
1-cyclohexyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110957533
tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729869) is tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(/NCC(c1cccc(F)c1)N1CCOCC1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is IGYOTNNTTBTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN5O3/c1-23(2,3)32-22(30)27-19-8-9-29(16-19)21(25-4)26-15-20(28-10-12-31-13-11-28)17-6-5-7-18(24)14-17/h5-7,14,19-20H,8-13,15-16H2,1-4H3,(H,25,26)(H,27,30).
What are the key properties of tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 449.57 g/mol, XLogP of 2.37, 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-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).