1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one

C19H21N3O — CID 118731583

IUPAC1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCCN2Cc3ccccc3C2)c2ccccc21
InChIInChI=1S/C19H21N3O/c1-20-17-9-4-5-10-18(17)22(19(20)23)12-6-11-21-13-15-7-2-3-8-16(15)14-21/h2-5,7-10H,6,11-14H2,1H3
InChIKeyMVAHYEUFIIXWRQ-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.75
Rot. Bonds4

About 1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one

1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one (PubChem CID 118731583) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one
PubChem CID118731583
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCCN2Cc3ccccc3C2)c2ccccc21
InChIInChI=1S/C19H21N3O/c1-20-17-9-4-5-10-18(17)22(19(20)23)12-6-11-21-13-15-7-2-3-8-16(15)14-21/h2-5,7-10H,6,11-14H2,1H3
InChIKeyMVAHYEUFIIXWRQ-UHFFFAOYSA-N
XLogP2.75
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one (CID 118731583) is 1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(CCCN2Cc3ccccc3C2)c2ccccc21.
What is the InChIKey of 1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one?
The InChIKey is MVAHYEUFIIXWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-20-17-9-4-5-10-18(17)22(19(20)23)12-6-11-21-13-15-7-2-3-8-16(15)14-21/h2-5,7-10H,6,11-14H2,1H3.
What are the key properties of 1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one?
1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one has a molecular weight of 307.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 118731583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).