tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate

C19H27N3O4 — CID 108916281

IUPACtert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate
SMILESCc1ccc(/C=C/C(=O)NCCNC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27N3O4/c1-14-5-7-15(8-6-14)9-10-16(23)20-11-12-21-17(24)13-22-18(25)26-19(2,3)4/h5-10H,11-13H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)/b10-9+
InChIKeyLDGWZFVXVFALSW-MDZDMXLPSA-N
MW361.44 g/mol
LogP1.77
Rot. Bonds7

About tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate (PubChem CID 108916281) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate
PubChem CID108916281
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate
SMILESCc1ccc(/C=C/C(=O)NCCNC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27N3O4/c1-14-5-7-15(8-6-14)9-10-16(23)20-11-12-21-17(24)13-22-18(25)26-19(2,3)4/h5-10H,11-13H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)/b10-9+
InChIKeyLDGWZFVXVFALSW-MDZDMXLPSA-N
XLogP1.77
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.77
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

(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide
CID 47117254
tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916653
(E)-N-[2-(2-aminoethoxy)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 82354263
tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918842
(E)-3-(4-methylphenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 90244607
tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920713
tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918840
3-(4-methylphenyl)-N-pentylprop-2-enamide
CID 3568321
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate (CID 108916281) is tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate is Cc1ccc(/C=C/C(=O)NCCNC(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate?
The InChIKey is LDGWZFVXVFALSW-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-14-5-7-15(8-6-14)9-10-16(23)20-11-12-21-17(24)13-22-18(25)26-19(2,3)4/h5-10H,11-13H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)/b10-9+.
What are the key properties of tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 1.77, 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-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).