tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate

C23H26ClN3O4 — CID 108917815

IUPACtert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C23H26ClN3O4/c1-23(2,3)31-22(30)26-15-21(29)25-14-16-8-11-18(12-9-16)27-20(28)13-10-17-6-4-5-7-19(17)24/h4-13H,14-15H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/b13-10+
InChIKeyWJPCULZUCWLWDC-JLHYYAGUSA-N
MW443.93 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108917815) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID108917815
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Nametert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C23H26ClN3O4/c1-23(2,3)31-22(30)26-15-21(29)25-14-16-8-11-18(12-9-16)27-20(28)13-10-17-6-4-5-7-19(17)24/h4-13H,14-15H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/b13-10+
InChIKeyWJPCULZUCWLWDC-JLHYYAGUSA-N
XLogP4.13
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917857
tert-butyl N-[2-[[4-(methylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 142045307
tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917737
tert-butyl N-[2-[[4-[[2-(3-methylphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917759
methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate
CID 55845795
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916913
tert-butyl N-[2-[[4-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917701
(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 6242476
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate (CID 108917815) is tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is WJPCULZUCWLWDC-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-23(2,3)31-22(30)26-15-21(29)25-14-16-8-11-18(12-9-16)27-20(28)13-10-17-6-4-5-7-19(17)24/h4-13H,14-15H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/b13-10+.
What are the key properties of tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 443.93 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).