tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate

C23H28ClN3O5 — CID 108921250

IUPACtert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCOc1ccc(Cl)cc1C(=O)NCc1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H28ClN3O5/c1-23(2,3)32-22(30)25-11-10-20(28)27-17-7-5-6-15(12-17)14-26-21(29)18-13-16(24)8-9-19(18)31-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyXHNWRRUNPUTMIS-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.13
Rot. Bonds8

About tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108921250) has the molecular formula C23H28ClN3O5 and a molecular weight of 461.95 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108921250
Molecular FormulaC23H28ClN3O5
Molecular Weight461.95 g/mol
Exact Mass461.17
IUPAC Nametert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCOc1ccc(Cl)cc1C(=O)NCc1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H28ClN3O5/c1-23(2,3)32-22(30)25-11-10-20(28)27-17-7-5-6-15(12-17)14-26-21(29)18-13-16(24)8-9-19(18)31-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyXHNWRRUNPUTMIS-UHFFFAOYSA-N
XLogP4.13
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921493
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920861
tert-butyl N-[3-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921357
tert-butyl N-[2-[3-[[(2,6-dimethoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918311
5-chloro-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-2-methoxybenzamide
CID 55894052
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-[[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate (CID 108921250) is tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate is COc1ccc(Cl)cc1C(=O)NCc1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is XHNWRRUNPUTMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5/c1-23(2,3)32-22(30)25-11-10-20(28)27-17-7-5-6-15(12-17)14-26-21(29)18-13-16(24)8-9-19(18)31-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 461.95 g/mol, XLogP of 4.13, 8 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-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).