methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate

C14H22BrN5O2 — CID 163523315

IUPACmethyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate
SMILESCO/C(N)=N\C(C(=O)N1CCCC1c1ncc(Br)[nH]1)C(C)C
InChIInChI=1S/C14H22BrN5O2/c1-8(2)11(19-14(16)22-3)13(21)20-6-4-5-9(20)12-17-7-10(15)18-12/h7-9,11H,4-6H2,1-3H3,(H2,16,19)(H,17,18)
InChIKeyDMRVUMYELDIRFC-UHFFFAOYSA-N
MW372.27 g/mol
LogP1.82
Rot. Bonds4

About methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate

methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate (PubChem CID 163523315) has the molecular formula C14H22BrN5O2 and a molecular weight of 372.27 g/mol. Its IUPAC name is methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate
PubChem CID163523315
Molecular FormulaC14H22BrN5O2
Molecular Weight372.27 g/mol
Exact Mass371.10
IUPAC Namemethyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate
SMILESCO/C(N)=N\C(C(=O)N1CCCC1c1ncc(Br)[nH]1)C(C)C
InChIInChI=1S/C14H22BrN5O2/c1-8(2)11(19-14(16)22-3)13(21)20-6-4-5-9(20)12-17-7-10(15)18-12/h7-9,11H,4-6H2,1-3H3,(H2,16,19)(H,17,18)
InChIKeyDMRVUMYELDIRFC-UHFFFAOYSA-N
XLogP1.82
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 51.82
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'}

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Related Compounds

methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate
CID 163674164
(3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 67682494
methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 77194666
5-bromo-2-cyclopentyl-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 162237193
[(1R)-2-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 134281272
methyl N-[(2S)-1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67496603
methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate
CID 59610871
methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate
CID 118084059
(2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 141310537
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123630049
methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59669121
methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614

Frequently Asked Questions

What is the IUPAC name of methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate?
The IUPAC name of methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate (CID 163523315) is methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate.
What is the SMILES notation for methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate?
The canonical SMILES for methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate is CO/C(N)=N\C(C(=O)N1CCCC1c1ncc(Br)[nH]1)C(C)C.
What is the InChIKey of methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate?
The InChIKey is DMRVUMYELDIRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN5O2/c1-8(2)11(19-14(16)22-3)13(21)20-6-4-5-9(20)12-17-7-10(15)18-12/h7-9,11H,4-6H2,1-3H3,(H2,16,19)(H,17,18).
What are the key properties of methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate?
methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate has a molecular weight of 372.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamimidate is sourced from PubChem (CID 163523315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).