tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate

C20H29N3O5 — CID 108918842

IUPACtert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
SMILESCOc1cccc(/C=C/C(=O)NCCCNC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(26)23-14-18(25)22-12-6-11-21-17(24)10-9-15-7-5-8-16(13-15)27-4/h5,7-10,13H,6,11-12,14H2,1-4H3,(H,21,24)(H,22,25)(H,23,26)/b10-9+
InChIKeyUDYOTJZPQKVKTJ-MDZDMXLPSA-N
MW391.47 g/mol
LogP1.86
Rot. Bonds9

About tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate (PubChem CID 108918842) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
PubChem CID108918842
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nametert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
SMILESCOc1cccc(/C=C/C(=O)NCCCNC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(26)23-14-18(25)22-12-6-11-21-17(24)10-9-15-7-5-8-16(13-15)27-4/h5,7-10,13H,6,11-12,14H2,1-4H3,(H,21,24)(H,22,25)(H,23,26)/b10-9+
InChIKeyUDYOTJZPQKVKTJ-MDZDMXLPSA-N
XLogP1.86
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918615
2-cyano-N-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propyl]acetamide
CID 108924406
N-(2-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77056258
(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide
CID 27397147
tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918840
tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916281
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
tert-butyl N-[2-[3-[(3,5-dimethoxybenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918698
(E)-N-(2-azidoethyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 95936690
(E)-3-(3-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723936
(E)-3-(3-methoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 7761266
(E)-3-(3-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 11324381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate (CID 108918842) is tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate is COc1cccc(/C=C/C(=O)NCCCNC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate?
The InChIKey is UDYOTJZPQKVKTJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-20(2,3)28-19(26)23-14-18(25)22-12-6-11-21-17(24)10-9-15-7-5-8-16(13-15)27-4/h5,7-10,13H,6,11-12,14H2,1-4H3,(H,21,24)(H,22,25)(H,23,26)/b10-9+.
What are the key properties of tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate has a molecular weight of 391.47 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).