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

C24H29N3O4 — CID 108918216

IUPACtert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCc1cccc(/C=C/C(=O)Nc2ccccc2CNC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H29N3O4/c1-17-8-7-9-18(14-17)12-13-21(28)27-20-11-6-5-10-19(20)15-25-22(29)16-26-23(30)31-24(2,3)4/h5-14H,15-16H2,1-4H3,(H,25,29)(H,26,30)(H,27,28)/b13-12+
InChIKeyMFQGZZWOFWRHLW-OUKQBFOZSA-N
MW423.51 g/mol
LogP3.79
Rot. Bonds7

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

tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108918216) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID108918216
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nametert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCc1cccc(/C=C/C(=O)Nc2ccccc2CNC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H29N3O4/c1-17-8-7-9-18(14-17)12-13-21(28)27-20-11-6-5-10-19(20)15-25-22(29)16-26-23(30)31-24(2,3)4/h5-14H,15-16H2,1-4H3,(H,25,29)(H,26,30)(H,27,28)/b13-12+
InChIKeyMFQGZZWOFWRHLW-OUKQBFOZSA-N
XLogP3.79
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918228
tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918244
tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918264
tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918249
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918254
tert-butyl N-[2-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918152
tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917947
tert-butyl N-[2-[2-[[(E)-but-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917462
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921123
tert-butyl N-[2-[2-[[[2-(4-methylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918105

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate (CID 108918216) is tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate is Cc1cccc(/C=C/C(=O)Nc2ccccc2CNC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is MFQGZZWOFWRHLW-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-17-8-7-9-18(14-17)12-13-21(28)27-20-11-6-5-10-19(20)15-25-22(29)16-26-23(30)31-24(2,3)4/h5-14H,15-16H2,1-4H3,(H,25,29)(H,26,30)(H,27,28)/b13-12+.
What are the key properties of tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 3.79, 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-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).