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

C19H26BrN3O4 — CID 108918840

IUPACtert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCCNC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C19H26BrN3O4/c1-19(2,3)27-18(26)23-13-17(25)22-12-6-11-21-16(24)10-9-14-7-4-5-8-15(14)20/h4-5,7-10H,6,11-13H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/b10-9+
InChIKeyHGGVKLIXCYGOFX-MDZDMXLPSA-N
MW440.34 g/mol
LogP2.61
Rot. Bonds8

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

tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate (PubChem CID 108918840) has the molecular formula C19H26BrN3O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
PubChem CID108918840
Molecular FormulaC19H26BrN3O4
Molecular Weight440.34 g/mol
Exact Mass439.11
IUPAC Nametert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCCNC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C19H26BrN3O4/c1-19(2,3)27-18(26)23-13-17(25)22-12-6-11-21-16(24)10-9-14-7-4-5-8-15(14)20/h4-5,7-10H,6,11-13H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/b10-9+
InChIKeyHGGVKLIXCYGOFX-MDZDMXLPSA-N
XLogP2.61
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921699
tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918842
tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916281
tert-butyl N-[2-[[2-(2-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 89494811
tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918762
tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918701
tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
(E)-3-(2-bromophenyl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861687
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
tert-butyl N-[3-(2-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810481
(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
CID 51108653
3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate (CID 108918840) is tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCCCNC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate?
The InChIKey is HGGVKLIXCYGOFX-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H26BrN3O4/c1-19(2,3)27-18(26)23-13-17(25)22-12-6-11-21-16(24)10-9-14-7-4-5-8-15(14)20/h4-5,7-10H,6,11-13H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/b10-9+.
What are the key properties of tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate has a molecular weight of 440.34 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).