tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C19H30BrN5O2 — CID 111918093

IUPACtert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H30BrN5O2/c1-19(2,3)27-18(26)23-11-10-22-17(21-4)24-15-9-12-25(13-15)16-7-5-14(20)6-8-16/h5-8,15H,9-13H2,1-4H3,(H,23,26)(H2,21,22,24)
InChIKeyIEXKTGAUHLHYIF-UHFFFAOYSA-N
MW440.39 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111918093) has the molecular formula C19H30BrN5O2 and a molecular weight of 440.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111918093
Molecular FormulaC19H30BrN5O2
Molecular Weight440.39 g/mol
Exact Mass439.16
IUPAC Nametert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H30BrN5O2/c1-19(2,3)27-18(26)23-11-10-22-17(21-4)24-15-9-12-25(13-15)16-7-5-14(20)6-8-16/h5-8,15H,9-13H2,1-4H3,(H,23,26)(H2,21,22,24)
InChIKeyIEXKTGAUHLHYIF-UHFFFAOYSA-N
XLogP2.72
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111911081
tert-butyl N-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]carbamate
CID 111924081
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111917752
3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111917710
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111918030
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111917772
tert-butyl N-[2-[1-(4-bromophenyl)piperidin-4-yl]ethyl]carbamate
CID 86661351
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine
CID 119153985
4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111918161
tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111910040
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111917648
tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate
CID 111908771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111918093) is tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is IEXKTGAUHLHYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN5O2/c1-19(2,3)27-18(26)23-11-10-22-17(21-4)24-15-9-12-25(13-15)16-7-5-14(20)6-8-16/h5-8,15H,9-13H2,1-4H3,(H,23,26)(H2,21,22,24).
What are the key properties of tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 440.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111918093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).