tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate

C25H32ClN3O5 — CID 108921263

IUPACtert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1cc(OCC(=O)Nc2cccc(CNC(=O)CCNC(=O)OC(C)(C)C)c2)cc(C)c1Cl
InChIInChI=1S/C25H32ClN3O5/c1-16-11-20(12-17(2)23(16)26)33-15-22(31)29-19-8-6-7-18(13-19)14-28-21(30)9-10-27-24(32)34-25(3,4)5/h6-8,11-13H,9-10,14-15H2,1-5H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyJVFCKZGZOSCLKW-UHFFFAOYSA-N
MW490.00 g/mol
LogP4.51
Rot. Bonds9

About tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108921263) has the molecular formula C25H32ClN3O5 and a molecular weight of 490.00 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108921263
Molecular FormulaC25H32ClN3O5
Molecular Weight490.00 g/mol
Exact Mass489.20
IUPAC Nametert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1cc(OCC(=O)Nc2cccc(CNC(=O)CCNC(=O)OC(C)(C)C)c2)cc(C)c1Cl
InChIInChI=1S/C25H32ClN3O5/c1-16-11-20(12-17(2)23(16)26)33-15-22(31)29-19-8-6-7-18(13-19)14-28-21(30)9-10-27-24(32)34-25(3,4)5/h6-8,11-13H,9-10,14-15H2,1-5H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyJVFCKZGZOSCLKW-UHFFFAOYSA-N
XLogP4.51
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921269
tert-butyl N-[3-[[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920493
tert-butyl N-[3-[[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921382
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921378
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
tert-butyl N-[3-[[3-[(2,5-dichlorobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921309
tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921420
tert-butyl N-[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921392
tert-butyl N-[2-oxo-2-[3-[[[2-(2,3,6-trimethylphenoxy)acetyl]amino]methyl]anilino]ethyl]carbamate
CID 108918405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108921263) is tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is Cc1cc(OCC(=O)Nc2cccc(CNC(=O)CCNC(=O)OC(C)(C)C)c2)cc(C)c1Cl.
What is the InChIKey of tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is JVFCKZGZOSCLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O5/c1-16-11-20(12-17(2)23(16)26)33-15-22(31)29-19-8-6-7-18(13-19)14-28-21(30)9-10-27-24(32)34-25(3,4)5/h6-8,11-13H,9-10,14-15H2,1-5H3,(H,27,32)(H,28,30)(H,29,31).
What are the key properties of tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 490.00 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).