[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone

C28H30N4O2 — CID 46230561

IUPAC[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone
SMILESCN(CCO)C1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1
InChIInChI=1S/C28H30N4O2/c1-30(17-18-33)24-15-16-31(20-24)28(34)23-13-11-21(12-14-23)19-32-26-10-6-5-9-25(26)29-27(32)22-7-3-2-4-8-22/h2-14,24,33H,15-20H2,1H3
InChIKeyQRJAKWCREBZWIN-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.89
Rot. Bonds7

About [3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone

[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone (PubChem CID 46230561) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is [3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone
PubChem CID46230561
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone
SMILESCN(CCO)C1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1
InChIInChI=1S/C28H30N4O2/c1-30(17-18-33)24-15-16-31(20-24)28(34)23-13-11-21(12-14-23)19-32-26-10-6-5-9-25(26)29-27(32)22-7-3-2-4-8-22/h2-14,24,33H,15-20H2,1H3
InChIKeyQRJAKWCREBZWIN-UHFFFAOYSA-N
XLogP3.89
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone (CID 46230561) is [3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone is CN(CCO)C1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1.
What is the InChIKey of [3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone?
The InChIKey is QRJAKWCREBZWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-30(17-18-33)24-15-16-31(20-24)28(34)23-13-11-21(12-14-23)19-32-26-10-6-5-9-25(26)29-27(32)22-7-3-2-4-8-22/h2-14,24,33H,15-20H2,1H3.
What are the key properties of [3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone?
[3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone has a molecular weight of 454.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 46230561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).