tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate

C23H28ClN3O4 — CID 108921040

IUPACtert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1CNC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C23H28ClN3O4/c1-23(2,3)31-22(30)25-12-11-20(28)27-19-10-5-4-8-17(19)15-26-21(29)14-16-7-6-9-18(24)13-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyVKYUZNASMTVSTN-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.05
Rot. Bonds8

About tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108921040) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108921040
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Nametert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1CNC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C23H28ClN3O4/c1-23(2,3)31-22(30)25-12-11-20(28)27-19-10-5-4-8-17(19)15-26-21(29)14-16-7-6-9-18(24)13-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyVKYUZNASMTVSTN-UHFFFAOYSA-N
XLogP4.05
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
tert-butyl N-[3-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921063
tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920861
tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
CID 108920770
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920318
tert-butyl N-[3-[2-[(2-methylprop-2-enoylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921120
tert-butyl N-[3-[[2-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921057
tert-butyl N-[3-oxo-3-[2-[(3-phenoxypropanoylamino)methyl]anilino]propyl]carbamate
CID 108920928
tert-butyl N-[3-oxo-3-[[2-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920927
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
tert-butyl N-[3-oxo-3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylamino]propyl]carbamate
CID 108920923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate (CID 108921040) is tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1CNC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is VKYUZNASMTVSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-23(2,3)31-22(30)25-12-11-20(28)27-19-10-5-4-8-17(19)15-26-21(29)14-16-7-6-9-18(24)13-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 445.95 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).