N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide

C25H30N4O — CID 1266771

IUPACN-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide
SMILESC[C@@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)C4CCCCC4)ccc32)C1
InChIInChI=1S/C25H30N4O/c1-18(19-8-4-2-5-9-19)28-14-15-29-23-13-12-21(16-22(23)27-24(29)17-28)26-25(30)20-10-6-3-7-11-20/h2,4-5,8-9,12-13,16,18,20H,3,6-7,10-11,14-15,17H2,1H3,(H,26,30)/t18-/m0/s1
InChIKeyNIIMAXZXSSVZHA-SFHVURJKSA-N
MW402.54 g/mol
LogP5.13
Rot. Bonds4

About N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide

N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide (PubChem CID 1266771) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide
PubChem CID1266771
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC NameN-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide
SMILESC[C@@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)C4CCCCC4)ccc32)C1
InChIInChI=1S/C25H30N4O/c1-18(19-8-4-2-5-9-19)28-14-15-29-23-13-12-21(16-22(23)27-24(29)17-28)26-25(30)20-10-6-3-7-11-20/h2,4-5,8-9,12-13,16,18,20H,3,6-7,10-11,14-15,17H2,1H3,(H,26,30)/t18-/m0/s1
InChIKeyNIIMAXZXSSVZHA-SFHVURJKSA-N
XLogP5.13
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide
CID 4897337
N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]cyclohexanecarboxamide
CID 29133413
N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)piperidine-3-carboxamide;dihydrochloride
CID 119829247
1-(1,3-benzoxazol-2-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)piperidine-4-carboxamide
CID 16596057
N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 18342799
N-(2-cyclopropyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl)acetamide
CID 29112310
5-(cyclopentanecarbonylamino)-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 4302444
N-[1-[6-(1-phenylethylamino)pyrazin-2-yl]benzimidazol-5-yl]cyclopropanecarboxamide
CID 85141042
N-(1,2-dimethylbenzimidazol-5-yl)cyclobutanecarboxamide
CID 110779226
(1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100842869
2-(4-methoxyphenoxy)-N-(2-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl)acetamide
CID 50750469
5-(cyclohexanecarbonylamino)-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 3689209

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide (CID 1266771) is N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide is C[C@@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)C4CCCCC4)ccc32)C1.
What is the InChIKey of N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide?
The InChIKey is NIIMAXZXSSVZHA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N4O/c1-18(19-8-4-2-5-9-19)28-14-15-29-23-13-12-21(16-22(23)27-24(29)17-28)26-25(30)20-10-6-3-7-11-20/h2,4-5,8-9,12-13,16,18,20H,3,6-7,10-11,14-15,17H2,1H3,(H,26,30)/t18-/m0/s1.
What are the key properties of N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide?
N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide has a molecular weight of 402.54 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide is sourced from PubChem (CID 1266771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).