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

C22H29N3O4 — CID 54830126

IUPAC3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
SMILESCCC(C)Oc1ccc(NCC(=O)Nc2cccc(C(=O)NCCOC)c2)cc1
InChIInChI=1S/C22H29N3O4/c1-4-16(2)29-20-10-8-18(9-11-20)24-15-21(26)25-19-7-5-6-17(14-19)22(27)23-12-13-28-3/h5-11,14,16,24H,4,12-13,15H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyXBLKFUOIBLCSRC-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.29
Rot. Bonds11

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

3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide (PubChem CID 54830126) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
PubChem CID54830126
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
SMILESCCC(C)Oc1ccc(NCC(=O)Nc2cccc(C(=O)NCCOC)c2)cc1
InChIInChI=1S/C22H29N3O4/c1-4-16(2)29-20-10-8-18(9-11-20)24-15-21(26)25-19-7-5-6-17(14-19)22(27)23-12-13-28-3/h5-11,14,16,24H,4,12-13,15H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyXBLKFUOIBLCSRC-UHFFFAOYSA-N
XLogP3.29
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-butan-2-yloxyanilino)-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide
CID 54842282
3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-butylbenzamide
CID 54830364
3-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 54838782
N-(3-methoxypropyl)-3-[[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]amino]benzamide
CID 54842246
4-[[2-(4-butan-2-yloxyanilino)-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide
CID 54835601
methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817106
N-(2-methoxyethyl)-3-[[2-[4-(methylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54846451
3-[[2-[4-(diethylcarbamoyl)anilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 54833883
3-[[2-[4-(difluoromethoxy)anilino]acetyl]amino]-N-ethylbenzamide
CID 34067115
3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54829955
3-[[2-(3-butan-2-yloxyanilino)acetyl]amino]-N-methylbenzamide
CID 54829841
N-[3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]phenyl]butanamide
CID 54830125

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide (CID 54830126) is 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide is CCC(C)Oc1ccc(NCC(=O)Nc2cccc(C(=O)NCCOC)c2)cc1.
What is the InChIKey of 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide?
The InChIKey is XBLKFUOIBLCSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-16(2)29-20-10-8-18(9-11-20)24-15-21(26)25-19-7-5-6-17(14-19)22(27)23-12-13-28-3/h5-11,14,16,24H,4,12-13,15H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide?
3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide has a molecular weight of 399.49 g/mol, XLogP of 3.29, 11 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-(2-methoxyethyl)benzamide is sourced from PubChem (CID 54830126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).