ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate

C24H29N5O2 — CID 134151065

IUPACethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate
SMILES[H]/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C(C)(C)C(=O)OCC)ccc23)cc1
InChIInChI=1S/C24H29N5O2/c1-4-31-23(30)24(2,3)17-9-10-20-18(14-17)28-22-19(27-11-12-29(20)22)13-15-5-7-16(8-6-15)21(25)26/h5-10,14,19,27H,4,11-13H2,1-3H3,(H3,25,26)
InChIKeyPHRVUKVPNAEALL-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.05
Rot. Bonds6

About ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate

ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate (PubChem CID 134151065) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate
PubChem CID134151065
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Nameethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate
SMILES[H]/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C(C)(C)C(=O)OCC)ccc23)cc1
InChIInChI=1S/C24H29N5O2/c1-4-31-23(30)24(2,3)17-9-10-20-18(14-17)28-22-19(27-11-12-29(20)22)13-15-5-7-16(8-6-15)21(25)26/h5-10,14,19,27H,4,11-13H2,1-3H3,(H3,25,26)
InChIKeyPHRVUKVPNAEALL-UHFFFAOYSA-N
XLogP3.05
TPSA106.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate (CID 134151065) is ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate is [H]/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C(C)(C)C(=O)OCC)ccc23)cc1.
What is the InChIKey of ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate?
The InChIKey is PHRVUKVPNAEALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-4-31-23(30)24(2,3)17-9-10-20-18(14-17)28-22-19(27-11-12-29(20)22)13-15-5-7-16(8-6-15)21(25)26/h5-10,14,19,27H,4,11-13H2,1-3H3,(H3,25,26).
What are the key properties of ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate?
ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate has a molecular weight of 419.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]-2-methylpropanoate is sourced from PubChem (CID 134151065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).