3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C24H31N3O4 — CID 54829955

IUPAC3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCC(C)Oc1ccc(NCC(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C24H31N3O4/c1-3-17(2)31-21-11-9-19(10-12-21)25-16-23(28)27-20-7-4-6-18(14-20)24(29)26-15-22-8-5-13-30-22/h4,6-7,9-12,14,17,22,25H,3,5,8,13,15-16H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyKKCUTNBGWZJGSI-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.82
Rot. Bonds10

About 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54829955) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54829955
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCC(C)Oc1ccc(NCC(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C24H31N3O4/c1-3-17(2)31-21-11-9-19(10-12-21)25-16-23(28)27-20-7-4-6-18(14-20)24(29)26-15-22-8-5-13-30-22/h4,6-7,9-12,14,17,22,25H,3,5,8,13,15-16H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyKKCUTNBGWZJGSI-UHFFFAOYSA-N
XLogP3.82
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-butan-2-yloxyanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836696
4-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54830059
3-[[2-(4-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54812361
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-[4-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54837074
3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54824689
N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide
CID 54821908
1-N-(oxolan-2-ylmethyl)-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109053079
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842684
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)amino]benzamide
CID 17202413
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 54837066
3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836981
3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-butylbenzamide
CID 54830364

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 54829955) is 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is CCC(C)Oc1ccc(NCC(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1.
What is the InChIKey of 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is KKCUTNBGWZJGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-3-17(2)31-21-11-9-19(10-12-21)25-16-23(28)27-20-7-4-6-18(14-20)24(29)26-15-22-8-5-13-30-22/h4,6-7,9-12,14,17,22,25H,3,5,8,13,15-16H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 425.53 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54829955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).