tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate

C20H24N2O4 — CID 94161008

IUPACtert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(NC(=O)/C=C/c2ccco2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(24)22(4)14-15-7-5-8-16(13-15)21-18(23)11-10-17-9-6-12-25-17/h5-13H,14H2,1-4H3,(H,21,23)/b11-10+
InChIKeyBGGGDLHOBNENSA-ZHACJKMWSA-N
MW356.42 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate (PubChem CID 94161008) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate
PubChem CID94161008
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nametert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(NC(=O)/C=C/c2ccco2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(24)22(4)14-15-7-5-8-16(13-15)21-18(23)11-10-17-9-6-12-25-17/h5-13H,14H2,1-4H3,(H,21,23)/b11-10+
InChIKeyBGGGDLHOBNENSA-ZHACJKMWSA-N
XLogP4.30
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
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-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
(E)-N-[4-[(dimethylamino)methyl]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 37243408
tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate
CID 107242997
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057
tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647789
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204
(E)-N-(3-bromophenyl)-3-(furan-2-yl)prop-2-enamide
CID 963809
(E)-N-[4-[benzyl(methyl)amino]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 60536532
tert-butyl N-[[3-[(2,2-dichlorocyclopropanecarbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 78866397
(Z)-3-(furan-2-yl)-N-[3-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 97456575

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate (CID 94161008) is tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate is CN(Cc1cccc(NC(=O)/C=C/c2ccco2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate?
The InChIKey is BGGGDLHOBNENSA-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,3)26-19(24)22(4)14-15-7-5-8-16(13-15)21-18(23)11-10-17-9-6-12-25-17/h5-13H,14H2,1-4H3,(H,21,23)/b11-10+.
What are the key properties of tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 356.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 94161008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).