tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate

C26H36N2O3 — CID 54762942

IUPACtert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate
SMILESCC(C)NCc1cccc(C(=O)N(Cc2cccc(C(=O)OC(C)(C)C)c2)C(C)C)c1
InChIInChI=1S/C26H36N2O3/c1-18(2)27-16-20-10-8-12-22(14-20)24(29)28(19(3)4)17-21-11-9-13-23(15-21)25(30)31-26(5,6)7/h8-15,18-19,27H,16-17H2,1-7H3
InChIKeyYRUNOJKWIVXGRT-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.19
Rot. Bonds8

About tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate

tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate (PubChem CID 54762942) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate
PubChem CID54762942
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Nametert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate
SMILESCC(C)NCc1cccc(C(=O)N(Cc2cccc(C(=O)OC(C)(C)C)c2)C(C)C)c1
InChIInChI=1S/C26H36N2O3/c1-18(2)27-16-20-10-8-12-22(14-20)24(29)28(19(3)4)17-21-11-9-13-23(15-21)25(30)31-26(5,6)7/h8-15,18-19,27H,16-17H2,1-7H3
InChIKeyYRUNOJKWIVXGRT-UHFFFAOYSA-N
XLogP5.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate
CID 54021429
4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]-N-propan-2-ylbenzamide
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N-[(3-aminophenyl)methyl]-3-fluoro-N-propan-2-ylbenzamide
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tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
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N-benzyl-2-(benzylamino)-N-propan-2-ylpyridine-4-carboxamide
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CID 10688979
3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 60948271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate?
The IUPAC name of tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate (CID 54762942) is tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate.
What is the SMILES notation for tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate?
The canonical SMILES for tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate is CC(C)NCc1cccc(C(=O)N(Cc2cccc(C(=O)OC(C)(C)C)c2)C(C)C)c1.
What is the InChIKey of tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate?
The InChIKey is YRUNOJKWIVXGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-18(2)27-16-20-10-8-12-22(14-20)24(29)28(19(3)4)17-21-11-9-13-23(15-21)25(30)31-26(5,6)7/h8-15,18-19,27H,16-17H2,1-7H3.
What are the key properties of tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate?
tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate has a molecular weight of 424.59 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[propan-2-yl-[3-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzoate is sourced from PubChem (CID 54762942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).