tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate

C24H28ClN3O4 — CID 108921493

IUPACtert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H28ClN3O4/c1-24(2,3)32-23(31)26-14-13-22(30)28-20-6-4-5-18(15-20)16-27-21(29)12-9-17-7-10-19(25)11-8-17/h4-12,15H,13-14,16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/b12-9+
InChIKeyVMENKCZQVWOFJT-FMIVXFBMSA-N
MW457.96 g/mol
LogP4.52
Rot. Bonds8

About tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108921493) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108921493
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Nametert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H28ClN3O4/c1-24(2,3)32-23(31)26-14-13-22(30)28-20-6-4-5-18(15-20)16-27-21(29)12-9-17-7-10-19(25)11-8-17/h4-12,15H,13-14,16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/b12-9+
InChIKeyVMENKCZQVWOFJT-FMIVXFBMSA-N
XLogP4.52
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.52
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-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921513
tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920713
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
(E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934715
tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921250
tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920707
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-[[3-[(2,5-dichlorobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921309
tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918615
tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921319
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate (CID 108921493) is tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is VMENKCZQVWOFJT-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-24(2,3)32-23(31)26-14-13-22(30)28-20-6-4-5-18(15-20)16-27-21(29)12-9-17-7-10-19(25)11-8-17/h4-12,15H,13-14,16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/b12-9+.
What are the key properties of tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 457.96 g/mol, XLogP of 4.52, 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-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).