3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide

C25H33N3O4 — CID 152987361

IUPAC3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide
SMILES[H]/N=C(\NC(=O)c1ccc(OCC)c(OCC)c1)c1cccc2c1CCC2NC(C)(C)CO
InChIInChI=1S/C25H33N3O4/c1-5-31-21-13-10-16(14-22(21)32-6-2)24(30)27-23(26)19-9-7-8-18-17(19)11-12-20(18)28-25(3,4)15-29/h7-10,13-14,20,28-29H,5-6,11-12,15H2,1-4H3,(H2,26,27,30)
InChIKeyUVOPMWFYCQJHMR-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.59
Rot. Bonds9

About 3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide

3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide (PubChem CID 152987361) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide
PubChem CID152987361
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide
SMILES[H]/N=C(\NC(=O)c1ccc(OCC)c(OCC)c1)c1cccc2c1CCC2NC(C)(C)CO
InChIInChI=1S/C25H33N3O4/c1-5-31-21-13-10-16(14-22(21)32-6-2)24(30)27-23(26)19-9-7-8-18-17(19)11-12-20(18)28-25(3,4)15-29/h7-10,13-14,20,28-29H,5-6,11-12,15H2,1-4H3,(H2,26,27,30)
InChIKeyUVOPMWFYCQJHMR-UHFFFAOYSA-N
XLogP3.59
TPSA103.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4-diethoxy-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-indole-4-carboximidoyl]benzamide
CID 143910080
2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2-methylpropan-1-ol
CID 115927474
N-[2-(2,3-dihydro-1H-inden-1-ylamino)-2-oxoethyl]-3,4-diethoxybenzamide
CID 51273775
N-cyclohexyl-3,4-diethoxybenzamide
CID 917356
3,4-diethoxy-N-pent-3-ynylbenzamide
CID 115977163
N-[2-(cyclopentylamino)-2-oxoethyl]-3,4-diethoxybenzamide
CID 26697465
3,4-diethoxy-N-[2-(methylcarbamoyl)phenyl]benzamide
CID 34752310
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide
CID 90549485
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide
CID 100533999
2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone
CID 116557746
N-cyclohexyl-3-ethoxy-4-methoxybenzamide
CID 2992515
N-cycloheptyl-3-ethoxy-4-methoxybenzamide
CID 24539374

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide (CID 152987361) is 3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide is [H]/N=C(\NC(=O)c1ccc(OCC)c(OCC)c1)c1cccc2c1CCC2NC(C)(C)CO.
What is the InChIKey of 3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide?
The InChIKey is UVOPMWFYCQJHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-5-31-21-13-10-16(14-22(21)32-6-2)24(30)27-23(26)19-9-7-8-18-17(19)11-12-20(18)28-25(3,4)15-29/h7-10,13-14,20,28-29H,5-6,11-12,15H2,1-4H3,(H2,26,27,30).
What are the key properties of 3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide?
3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,3-dihydro-1H-indene-4-carboximidoyl]benzamide is sourced from PubChem (CID 152987361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).