4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide

C28H30ClN3O4 — CID 3550715

IUPAC4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
SMILESCc1cc(OCC(=O)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(C)c1Cl
InChIInChI=1S/C28H30ClN3O4/c1-17-14-23(15-18(2)25(17)29)36-16-24(33)31-32-27(35)20-8-12-22(13-9-20)30-26(34)19-6-10-21(11-7-19)28(3,4)5/h6-15H,16H2,1-5H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyDLCNWVGHWKEUHP-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.35
Rot. Bonds6

About 4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide

4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide (PubChem CID 3550715) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
PubChem CID3550715
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
SMILESCc1cc(OCC(=O)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(C)c1Cl
InChIInChI=1S/C28H30ClN3O4/c1-17-14-23(15-18(2)25(17)29)36-16-24(33)31-32-27(35)20-8-12-22(13-9-20)30-26(34)19-6-10-21(11-7-19)28(3,4)5/h6-15H,16H2,1-5H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyDLCNWVGHWKEUHP-UHFFFAOYSA-N
XLogP5.35
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.35
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-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925197
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-propan-2-yloxybenzohydrazide
CID 4952066
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 5120298
4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide
CID 17093395
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353571
4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
CID 4513398
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-(2-ethoxyethoxy)benzohydrazide
CID 17112722
4-tert-butyl-N-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235006
4-tert-butyl-N'-[2-(2,5-dimethylphenoxy)acetyl]benzohydrazide
CID 3310075
4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 4500599
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenylurea
CID 732370

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide (CID 3550715) is 4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide is Cc1cc(OCC(=O)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(C)c1Cl.
What is the InChIKey of 4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide?
The InChIKey is DLCNWVGHWKEUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-17-14-23(15-18(2)25(17)29)36-16-24(33)31-32-27(35)20-8-12-22(13-9-20)30-26(34)19-6-10-21(11-7-19)28(3,4)5/h6-15H,16H2,1-5H3,(H,30,34)(H,31,33)(H,32,35).
What are the key properties of 4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide?
4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide has a molecular weight of 508.02 g/mol, XLogP of 5.35, 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-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 3550715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).