tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate

C24H29N3O5 — CID 108919953

IUPACtert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29N3O5/c1-24(2,3)32-23(30)25-16-15-22(29)27-19-12-10-18(11-13-19)26-21(28)14-9-17-7-5-6-8-20(17)31-4/h5-14H,15-16H2,1-4H3,(H,25,30)(H,26,28)(H,27,29)/b14-9+
InChIKeyFNJWXRMUARTVNL-NTEUORMPSA-N
MW439.51 g/mol
LogP4.20
Rot. Bonds8

About tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate (PubChem CID 108919953) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
PubChem CID108919953
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Nametert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29N3O5/c1-24(2,3)32-23(30)25-16-15-22(29)27-19-12-10-18(11-13-19)26-21(28)14-9-17-7-5-6-8-20(17)31-4/h5-14H,15-16H2,1-4H3,(H,25,30)(H,26,28)(H,27,29)/b14-9+
InChIKeyFNJWXRMUARTVNL-NTEUORMPSA-N
XLogP4.20
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-[[2-(2-methoxyphenoxy)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919901
(E)-N-(4-iodophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 1308180
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817
3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 10568068
4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17234965
tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920661
tert-butyl N-[3-[3-[[2-(2-methoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920115
tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
N-butyl-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17195121
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-N-(3-methoxypropyl)benzamide
CID 17204984
(E)-3-(2-methoxyphenyl)-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933915
(E)-3-(2-methoxyphenyl)-N-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 6235261

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate (CID 108919953) is tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate is COc1ccccc1/C=C/C(=O)Nc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate?
The InChIKey is FNJWXRMUARTVNL-NTEUORMPSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-24(2,3)32-23(30)25-16-15-22(29)27-19-12-10-18(11-13-19)26-21(28)14-9-17-7-5-6-8-20(17)31-4/h5-14H,15-16H2,1-4H3,(H,25,30)(H,26,28)(H,27,29)/b14-9+.
What are the key properties of tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate has a molecular weight of 439.51 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).