ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate

C21H25N4O2+ — CID 7008637

IUPACethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)nc1n2CC[NH+]([C@H](C)c2ccccc2)C1
InChIInChI=1S/C21H24N4O2/c1-3-27-21(26)22-17-9-10-19-18(13-17)23-20-14-24(11-12-25(19)20)15(2)16-7-5-4-6-8-16/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,22,26)/p+1/t15-/m1/s1
InChIKeyYNPWVXSERHHIDG-OAHLLOKOSA-O
MW365.46 g/mol
LogP2.76
Rot. Bonds4

About ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate

ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate (PubChem CID 7008637) has the molecular formula C21H25N4O2+ and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate
PubChem CID7008637
Molecular FormulaC21H25N4O2+
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Nameethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)nc1n2CC[NH+]([C@H](C)c2ccccc2)C1
InChIInChI=1S/C21H24N4O2/c1-3-27-21(26)22-17-9-10-19-18(13-17)23-20-14-24(11-12-25(19)20)15(2)16-7-5-4-6-8-16/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,22,26)/p+1/t15-/m1/s1
InChIKeyYNPWVXSERHHIDG-OAHLLOKOSA-O
XLogP2.76
TPSA60.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate with MolForge

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Related Compounds

ethyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
CID 4897177
N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]furan-2-carboxamide
CID 7006160
N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide
CID 1266771
N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide
CID 7555857
N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)-2-phenoxyacetamide
CID 666223
N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)acetamide
CID 4889634
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate
CID 89459749
2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide
CID 4897337
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 9033040
N-(2-butyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl)-3-methylbutanamide
CID 46269105
(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride
CID 119829323

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate?
The IUPAC name of ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate (CID 7008637) is ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate?
The canonical SMILES for ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)nc1n2CC[NH+]([C@H](C)c2ccccc2)C1.
What is the InChIKey of ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate?
The InChIKey is YNPWVXSERHHIDG-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H24N4O2/c1-3-27-21(26)22-17-9-10-19-18(13-17)23-20-14-24(11-12-25(19)20)15(2)16-7-5-4-6-8-16/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,22,26)/p+1/t15-/m1/s1.
What are the key properties of ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate?
ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate has a molecular weight of 365.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate is sourced from PubChem (CID 7008637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).