1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride

C25H37ClN4O2 — CID 175969858

IUPAC1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride
SMILESCC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2.Cl
InChIInChI=1S/C25H36N4O2.ClH/c1-23(2,3)27-22(31)28-25-11-17-8-18(12-25)10-24(9-17,16-25)26-13-21(30)29-14-19-6-4-5-7-20(19)15-29;/h4-7,17-18,26H,8-16H2,1-3H3,(H2,27,28,31);1H
InChIKeyUEXQAAAGVPGBHX-UHFFFAOYSA-N
MW461.05 g/mol
LogP3.73
Rot. Bonds4

About 1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride

1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride (PubChem CID 175969858) has the molecular formula C25H37ClN4O2 and a molecular weight of 461.05 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride
PubChem CID175969858
Molecular FormulaC25H37ClN4O2
Molecular Weight461.05 g/mol
Exact Mass460.26
IUPAC Name1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride
SMILESCC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2.Cl
InChIInChI=1S/C25H36N4O2.ClH/c1-23(2,3)27-22(31)28-25-11-17-8-18(12-25)10-24(9-17,16-25)26-13-21(30)29-14-19-6-4-5-7-20(19)15-29;/h4-7,17-18,26H,8-16H2,1-3H3,(H2,27,28,31);1H
InChIKeyUEXQAAAGVPGBHX-UHFFFAOYSA-N
XLogP3.73
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.05
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride?
The IUPAC name of 1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride (CID 175969858) is 1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride.
What is the SMILES notation for 1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride?
The canonical SMILES for 1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride is CC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2.Cl.
What is the InChIKey of 1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride?
The InChIKey is UEXQAAAGVPGBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.ClH/c1-23(2,3)27-22(31)28-25-11-17-8-18(12-25)10-24(9-17,16-25)26-13-21(30)29-14-19-6-4-5-7-20(19)15-29;/h4-7,17-18,26H,8-16H2,1-3H3,(H2,27,28,31);1H.
What are the key properties of 1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride?
1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride has a molecular weight of 461.05 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride is sourced from PubChem (CID 175969858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).