tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate

C23H29N3O5 — CID 55388487

IUPACtert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate
SMILESCc1cccc(OC(C)C(=O)NNC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)c1C
InChIInChI=1S/C23H29N3O5/c1-14-9-7-12-19(15(14)2)30-16(3)20(27)25-26-21(28)17-10-8-11-18(13-17)24-22(29)31-23(4,5)6/h7-13,16H,1-6H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyOQHJXKUDZRETCX-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate (PubChem CID 55388487) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate
PubChem CID55388487
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nametert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate
SMILESCc1cccc(OC(C)C(=O)NNC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)c1C
InChIInChI=1S/C23H29N3O5/c1-14-9-7-12-19(15(14)2)30-16(3)20(27)25-26-21(28)17-10-8-11-18(13-17)24-22(29)31-23(4,5)6/h7-13,16H,1-6H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyOQHJXKUDZRETCX-UHFFFAOYSA-N
XLogP3.88
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(2-naphthalen-2-yloxypropanoylamino)carbamoyl]phenyl]carbamate
CID 46664059
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-iodobenzohydrazide
CID 43004027
N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55825530
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-fluoro-4-methylbenzohydrazide
CID 42887837
ethyl N-[3-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]carbamate
CID 9373628
ethyl N-[3-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]carbamate
CID 9373631
N'-[2-(2,3-dimethylphenoxy)propanoyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide
CID 60596269
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,2-dimethylpropanehydrazide
CID 43007803
3-methyl-N'-[2-(2-methylphenoxy)propanoyl]benzohydrazide
CID 4010185
N-tert-butyl-3-[2-(2-methylphenoxy)propanoylamino]benzamide
CID 43887288
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
N'-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]-3-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 9425412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate (CID 55388487) is tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate is Cc1cccc(OC(C)C(=O)NNC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)c1C.
What is the InChIKey of tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate?
The InChIKey is OQHJXKUDZRETCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-14-9-7-12-19(15(14)2)30-16(3)20(27)25-26-21(28)17-10-8-11-18(13-17)24-22(29)31-23(4,5)6/h7-13,16H,1-6H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate has a molecular weight of 427.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 55388487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).