4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide

C30H27Br2N3O4 — CID 3380438

IUPAC4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)COc3ccc4cc(Br)ccc4c3Br)cc2)cc1
InChIInChI=1S/C30H27Br2N3O4/c1-30(2,3)21-9-4-18(5-10-21)28(37)33-23-12-6-19(7-13-23)29(38)35-34-26(36)17-39-25-15-8-20-16-22(31)11-14-24(20)27(25)32/h4-16H,17H2,1-3H3,(H,33,37)(H,34,36)(H,35,38)
InChIKeyRFGQHUCKOSTNJZ-UHFFFAOYSA-N
MW653.37 g/mol
LogP6.75
Rot. Bonds6

About 4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide

4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide (PubChem CID 3380438) has the molecular formula C30H27Br2N3O4 and a molecular weight of 653.37 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide
PubChem CID3380438
Molecular FormulaC30H27Br2N3O4
Molecular Weight653.37 g/mol
Exact Mass651.04
IUPAC Name4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)COc3ccc4cc(Br)ccc4c3Br)cc2)cc1
InChIInChI=1S/C30H27Br2N3O4/c1-30(2,3)21-9-4-18(5-10-21)28(37)33-23-12-6-19(7-13-23)29(38)35-34-26(36)17-39-25-15-8-20-16-22(31)11-14-24(20)27(25)32/h4-16H,17H2,1-3H3,(H,33,37)(H,34,36)(H,35,38)
InChIKeyRFGQHUCKOSTNJZ-UHFFFAOYSA-N
XLogP6.75
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.37
LogP ≤ 56.75
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-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-pentoxybenzohydrazide
CID 4935386
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 5120298
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 1047378
2-(1,6-dibromonaphthalen-2-yl)oxy-N-(4-methoxyphenyl)acetamide
CID 3326030
N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide
CID 3355476
N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 17235130
3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide
CID 4959647
N-[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925252
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
CID 5120117
N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3-(2-methylpropoxy)benzohydrazide
CID 17140455
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 17350309

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide (CID 3380438) is 4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)COc3ccc4cc(Br)ccc4c3Br)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide?
The InChIKey is RFGQHUCKOSTNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Br2N3O4/c1-30(2,3)21-9-4-18(5-10-21)28(37)33-23-12-6-19(7-13-23)29(38)35-34-26(36)17-39-25-15-8-20-16-22(31)11-14-24(20)27(25)32/h4-16H,17H2,1-3H3,(H,33,37)(H,34,36)(H,35,38).
What are the key properties of 4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide?
4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide has a molecular weight of 653.37 g/mol, XLogP of 6.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 3380438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).