tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C23H37IN4O3 — CID 111730604

IUPACtert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2)CCOCC1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C23H36N4O3.HI/c1-22(2,3)30-21(28)26-19-10-13-27(16-19)20(24-4)25-17-23(11-14-29-15-12-23)18-8-6-5-7-9-18;/h5-9,19H,10-17H2,1-4H3,(H,24,25)(H,26,28);1H
InChIKeyFERZRYXDDCHKQV-UHFFFAOYSA-N
MW544.48 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111730604) has the molecular formula C23H37IN4O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
PubChem CID111730604
Molecular FormulaC23H37IN4O3
Molecular Weight544.48 g/mol
Exact Mass544.19
IUPAC Nametert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2)CCOCC1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C23H36N4O3.HI/c1-22(2,3)30-21(28)26-19-10-13-27(16-19)20(24-4)25-17-23(11-14-29-15-12-23)18-8-6-5-7-9-18;/h5-9,19H,10-17H2,1-4H3,(H,24,25)(H,26,28);1H
InChIKeyFERZRYXDDCHKQV-UHFFFAOYSA-N
XLogP3.53
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730063
tert-butyl N-[1-[N-(2-methoxy-2-phenylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729129
N'-methyl-4-phenoxy-N-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427728
tert-butyl N-[1-[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730646
tert-butyl N-[1-[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730149
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-(4-morpholin-4-ylbutyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730905
tert-butyl N-[1-(N'-methyl-N-prop-2-enylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729098
tert-butyl N-[1-[N'-methyl-N-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729484
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729914

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111730604) is tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is C/N=C(/NCC1(c2ccccc2)CCOCC1)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is FERZRYXDDCHKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3.HI/c1-22(2,3)30-21(28)26-19-10-13-27(16-19)20(24-4)25-17-23(11-14-29-15-12-23)18-8-6-5-7-9-18;/h5-9,19H,10-17H2,1-4H3,(H,24,25)(H,26,28);1H.
What are the key properties of tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-methyl-N-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111730604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).