4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide

C21H25FN4O3 — CID 121063359

IUPAC4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C21H25FN4O3/c1-21(2,3)19(28)25-16-9-7-14(8-10-16)18(27)23-11-12-24-20(29)26-17-6-4-5-15(22)13-17/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKeyKMGBCHYOTCAJDB-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.36
Rot. Bonds6

About 4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide

4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide (PubChem CID 121063359) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide
PubChem CID121063359
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C21H25FN4O3/c1-21(2,3)19(28)25-16-9-7-14(8-10-16)18(27)23-11-12-24-20(29)26-17-6-4-5-15(22)13-17/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKeyKMGBCHYOTCAJDB-UHFFFAOYSA-N
XLogP3.36
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 121063356
4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]benzamide
CID 121063372
N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylpropanamide
CID 47192808
3-(2,2-dimethylpropanoylamino)-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 25497310
4-tert-butyl-N-[2-(3-fluoroanilino)-2-oxoethyl]benzamide
CID 772126
4-(2,2-dimethylpropanoylamino)-N-(2-methoxyethyl)benzamide
CID 17218245
N-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 121063367
1-(3-fluorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874691
4-[[(3-fluorophenyl)carbamoylamino]methyl]-N-methylbenzamide
CID 86986467
3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide
CID 55820315
4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide
CID 54835985
N-[2-(cyclopropanecarbonylamino)ethyl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 121062502

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide?
The IUPAC name of 4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide (CID 121063359) is 4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide.
What is the SMILES notation for 4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide?
The canonical SMILES for 4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide is CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide?
The InChIKey is KMGBCHYOTCAJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-21(2,3)19(28)25-16-9-7-14(8-10-16)18(27)23-11-12-24-20(29)26-17-6-4-5-15(22)13-17/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H,25,28)(H2,24,26,29).
What are the key properties of 4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide?
4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide has a molecular weight of 400.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoylamino)-N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]benzamide is sourced from PubChem (CID 121063359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).