[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone

C21H28N4O2 — CID 97209841

IUPAC[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone
SMILESCCCC[C@@H]1C=CCN1C(=O)c1ccc2c(c1)nc(N1CCOCC1)n2C
InChIInChI=1S/C21H28N4O2/c1-3-4-6-17-7-5-10-25(17)20(26)16-8-9-19-18(15-16)22-21(23(19)2)24-11-13-27-14-12-24/h5,7-9,15,17H,3-4,6,10-14H2,1-2H3/t17-/m1/s1
InChIKeyKDGGWIBCOGVAHI-QGZVFWFLSA-N
MW368.48 g/mol
LogP2.98
Rot. Bonds5

About [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone

[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone (PubChem CID 97209841) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone
PubChem CID97209841
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone
SMILESCCCC[C@@H]1C=CCN1C(=O)c1ccc2c(c1)nc(N1CCOCC1)n2C
InChIInChI=1S/C21H28N4O2/c1-3-4-6-17-7-5-10-25(17)20(26)16-8-9-19-18(15-16)22-21(23(19)2)24-11-13-27-14-12-24/h5,7-9,15,17H,3-4,6,10-14H2,1-2H3/t17-/m1/s1
InChIKeyKDGGWIBCOGVAHI-QGZVFWFLSA-N
XLogP2.98
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)azetidine-2-carboxylic acid
CID 97275213
(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)-thiomorpholin-4-ylmethanone
CID 72940609
(2S)-1-(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)pyrrolidine-2-carboxamide
CID 72935230
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone
CID 72858986
[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-morpholin-4-ylmethanone
CID 164638599
N-[(4-hydroxyphenyl)methyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72912171
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72873356
1-methyl-2-morpholin-4-yl-N-[(3R)-thiolan-3-yl]benzimidazole-5-carboxamide
CID 97196556
1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72868991
N-[[(2S)-1,4-dioxan-2-yl]methyl]-N,1-dimethyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 97205809
3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid
CID 72911503
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N,1-dimethyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 97205808

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone?
The IUPAC name of [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone (CID 97209841) is [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone.
What is the SMILES notation for [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone?
The canonical SMILES for [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone is CCCC[C@@H]1C=CCN1C(=O)c1ccc2c(c1)nc(N1CCOCC1)n2C.
What is the InChIKey of [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone?
The InChIKey is KDGGWIBCOGVAHI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-4-6-17-7-5-10-25(17)20(26)16-8-9-19-18(15-16)22-21(23(19)2)24-11-13-27-14-12-24/h5,7-9,15,17H,3-4,6,10-14H2,1-2H3/t17-/m1/s1.
What are the key properties of [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone?
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone has a molecular weight of 368.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 97209841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).