N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide

C23H29N3O3 — CID 76902035

IUPACN-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide
SMILESO=C(NCC(O)CN1Cc2ccccc2C1)c1cccc(NC2CCOCC2)c1
InChIInChI=1S/C23H29N3O3/c27-22(16-26-14-18-4-1-2-5-19(18)15-26)13-24-23(28)17-6-3-7-21(12-17)25-20-8-10-29-11-9-20/h1-7,12,20,22,25,27H,8-11,13-16H2,(H,24,28)
InChIKeyISDGHQQLLYNJMG-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.38
Rot. Bonds7

About N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide

N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide (PubChem CID 76902035) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide
PubChem CID76902035
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide
SMILESO=C(NCC(O)CN1Cc2ccccc2C1)c1cccc(NC2CCOCC2)c1
InChIInChI=1S/C23H29N3O3/c27-22(16-26-14-18-4-1-2-5-19(18)15-26)13-24-23(28)17-6-3-7-21(12-17)25-20-8-10-29-11-9-20/h1-7,12,20,22,25,27H,8-11,13-16H2,(H,24,28)
InChIKeyISDGHQQLLYNJMG-UHFFFAOYSA-N
XLogP2.38
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide (CID 76902035) is N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide is O=C(NCC(O)CN1Cc2ccccc2C1)c1cccc(NC2CCOCC2)c1.
What is the InChIKey of N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide?
The InChIKey is ISDGHQQLLYNJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c27-22(16-26-14-18-4-1-2-5-19(18)15-26)13-24-23(28)17-6-3-7-21(12-17)25-20-8-10-29-11-9-20/h1-7,12,20,22,25,27H,8-11,13-16H2,(H,24,28).
What are the key properties of N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide?
N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide has a molecular weight of 395.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 76902035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).