4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide

C25H32N2O3 — CID 34897257

IUPAC4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
SMILESCC(C)(C)c1cc(O)c(O)c(CN(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c1
InChIInChI=1S/C25H32N2O3/c1-25(2,3)19-12-18(23(29)22(28)13-19)15-27(21-10-11-21)14-16-4-6-17(7-5-16)24(30)26-20-8-9-20/h4-7,12-13,20-21,28-29H,8-11,14-15H2,1-3H3,(H,26,30)
InChIKeyDFSNNEAPYCGBRO-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.45
Rot. Bonds7

About 4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide

4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide (PubChem CID 34897257) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
PubChem CID34897257
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
SMILESCC(C)(C)c1cc(O)c(O)c(CN(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c1
InChIInChI=1S/C25H32N2O3/c1-25(2,3)19-12-18(23(29)22(28)13-19)15-27(21-10-11-21)14-16-4-6-17(7-5-16)24(30)26-20-8-9-20/h4-7,12-13,20-21,28-29H,8-11,14-15H2,1-3H3,(H,26,30)
InChIKeyDFSNNEAPYCGBRO-UHFFFAOYSA-N
XLogP4.45
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[[cyclopropyl(propanoyl)amino]methyl]benzamide
CID 33341018
4-[[(2-bromo-3,4-dimethoxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 55915439
N-cyclopropyl-4-[[cyclopropyl-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]methyl]benzamide
CID 78847973
N-cyclopropyl-4-[[cyclopropyl-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]amino]methyl]benzamide
CID 71852307
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-3-fluoro-4-methylbenzamide
CID 33344663
4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 24679147
4-[(dimethylamino)methyl]-N-(4-hydroxycyclohexyl)benzamide
CID 43393996
N-cyclopropyl-4-[[cyclopropyl-[2-(4-fluorophenyl)acetyl]amino]methyl]benzamide
CID 34178957
N-cyclopropyl-4-[[cyclopropyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]methyl]benzamide
CID 55832005
N-cyclopropyl-4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]benzamide
CID 34178936
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 33339391
N-cyclopropyl-4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 53287051

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide (CID 34897257) is 4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide is CC(C)(C)c1cc(O)c(O)c(CN(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c1.
What is the InChIKey of 4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The InChIKey is DFSNNEAPYCGBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-25(2,3)19-12-18(23(29)22(28)13-19)15-27(21-10-11-21)14-16-4-6-17(7-5-16)24(30)26-20-8-9-20/h4-7,12-13,20-21,28-29H,8-11,14-15H2,1-3H3,(H,26,30).
What are the key properties of 4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide has a molecular weight of 408.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-tert-butyl-2,3-dihydroxyphenyl)methyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 34897257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).