N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide

C23H28BrN3O4 — CID 17189704

IUPACN-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(C(C)CC)cc2Br)cc1
InChIInChI=1S/C23H28BrN3O4/c1-4-6-21(28)25-18-10-7-16(8-11-18)23(30)27-26-22(29)14-31-20-12-9-17(13-19(20)24)15(3)5-2/h7-13,15H,4-6,14H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyKYBHYBOBDPXABC-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.54
Rot. Bonds9

About N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide

N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide (PubChem CID 17189704) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide
PubChem CID17189704
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC NameN-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(C(C)CC)cc2Br)cc1
InChIInChI=1S/C23H28BrN3O4/c1-4-6-21(28)25-18-10-7-16(8-11-18)23(30)27-26-22(29)14-31-20-12-9-17(13-19(20)24)15(3)5-2/h7-13,15H,4-6,14H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyKYBHYBOBDPXABC-UHFFFAOYSA-N
XLogP4.54
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
N-(4-acetylphenyl)-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17189464
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17195320
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 17189667
propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 17189488
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 17229859
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 17189592
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4505741
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 17230322
2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
CID 17189744
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 17189618
propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17189749

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide (CID 17189704) is N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(C(C)CC)cc2Br)cc1.
What is the InChIKey of N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide?
The InChIKey is KYBHYBOBDPXABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-4-6-21(28)25-18-10-7-16(8-11-18)23(30)27-26-22(29)14-31-20-12-9-17(13-19(20)24)15(3)5-2/h7-13,15H,4-6,14H2,1-3H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide?
N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide has a molecular weight of 490.40 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide is sourced from PubChem (CID 17189704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).