N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide

C23H31N3O3 — CID 54820244

IUPACN-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide
SMILESCC(C)COc1ccc(NCC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1
InChIInChI=1S/C23H31N3O3/c1-16(2)15-29-20-11-9-18(10-12-20)24-14-21(27)25-19-8-6-7-17(13-19)22(28)26-23(3,4)5/h6-13,16,24H,14-15H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyDIGUAJIHQHDOSR-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.30
Rot. Bonds8

About N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide

N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide (PubChem CID 54820244) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide
PubChem CID54820244
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide
SMILESCC(C)COc1ccc(NCC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1
InChIInChI=1S/C23H31N3O3/c1-16(2)15-29-20-11-9-18(10-12-20)24-14-21(27)25-19-8-6-7-17(13-19)22(28)26-23(3,4)5/h6-13,16,24H,14-15H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyDIGUAJIHQHDOSR-UHFFFAOYSA-N
XLogP4.30
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-4-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide
CID 54820536
N-tert-butyl-3-[[2-[4-(methylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54845988
3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54844364
N-(3-butan-2-yloxyphenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
CID 54820106
2-anilino-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54810289
N-tert-butyl-3-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810230
N-ethyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]-N-phenylbenzamide
CID 54820208
3-[[2-[3-(2-methylpropoxy)anilino]acetyl]amino]benzamide
CID 54823168
3-[[2-[3-(2-methylpropoxy)anilino]acetyl]amino]-N-propylbenzamide
CID 54823369
3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54844628
N-tert-butyl-4-[[2-[4-(3-methylbutoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54834708
3-[[2-(4-ethoxyanilino)acetyl]amino]-N-methylbenzamide
CID 54811072

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide?
The IUPAC name of N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide (CID 54820244) is N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide?
The canonical SMILES for N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide is CC(C)COc1ccc(NCC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1.
What is the InChIKey of N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide?
The InChIKey is DIGUAJIHQHDOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16(2)15-29-20-11-9-18(10-12-20)24-14-21(27)25-19-8-6-7-17(13-19)22(28)26-23(3,4)5/h6-13,16,24H,14-15H2,1-5H3,(H,25,27)(H,26,28).
What are the key properties of N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide?
N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide has a molecular weight of 397.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide is sourced from PubChem (CID 54820244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).