tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate

C17H24N2O4 — CID 165340759

IUPACtert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
SMILESCOc1ccc(C=CC(=O)NCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-12-11-18-15(20)10-7-13-5-8-14(22-4)9-6-13/h5-10H,11-12H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyVWWUUHHFJBFQRG-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.35
Rot. Bonds6

About tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate

tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate (PubChem CID 165340759) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
PubChem CID165340759
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
SMILESCOc1ccc(C=CC(=O)NCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-12-11-18-15(20)10-7-13-5-8-14(22-4)9-6-13/h5-10H,11-12H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyVWWUUHHFJBFQRG-UHFFFAOYSA-N
XLogP2.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
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

3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916281
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate
CID 3316447

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate (CID 165340759) is tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate is COc1ccc(C=CC(=O)NCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate?
The InChIKey is VWWUUHHFJBFQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-12-11-18-15(20)10-7-13-5-8-14(22-4)9-6-13/h5-10H,11-12H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate?
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate has a molecular weight of 320.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate is sourced from PubChem (CID 165340759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).