(E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide

C37H42N2O5 — CID 177484124

IUPAC(E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide
SMILESC=CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)/C=C/c2ccc(OCC=C)c(OCC=C)c2)cc1
InChIInChI=1S/C37H42N2O5/c1-7-23-42-31-19-17-30(18-20-31)35(36(41)38-37(4,5)6)39(27-29-13-11-10-12-14-29)34(40)22-16-28-15-21-32(43-24-8-2)33(26-28)44-25-9-3/h7-22,26,35H,1-3,23-25,27H2,4-6H3,(H,38,41)/b22-16+/t35-/m0/s1
InChIKeyHNXGGWHQFRNSIL-FOZBOTJLSA-N
MW594.75 g/mol
LogP7.08
Rot. Bonds16

About (E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide

(E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide (PubChem CID 177484124) has the molecular formula C37H42N2O5 and a molecular weight of 594.75 g/mol. Its IUPAC name is (E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide
PubChem CID177484124
Molecular FormulaC37H42N2O5
Molecular Weight594.75 g/mol
Exact Mass594.31
IUPAC Name(E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide
SMILESC=CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)/C=C/c2ccc(OCC=C)c(OCC=C)c2)cc1
InChIInChI=1S/C37H42N2O5/c1-7-23-42-31-19-17-30(18-20-31)35(36(41)38-37(4,5)6)39(27-29-13-11-10-12-14-29)34(40)22-16-28-15-21-32(43-24-8-2)33(26-28)44-25-9-3/h7-22,26,35H,1-3,23-25,27H2,4-6H3,(H,38,41)/b22-16+/t35-/m0/s1
InChIKeyHNXGGWHQFRNSIL-FOZBOTJLSA-N
XLogP7.08
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetamidophenyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]prop-2-enamide
CID 35687554
N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide
CID 102361152
4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966182
N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794683
(E)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N,3-diphenylprop-2-enamide
CID 102343014
(E)-N-(2-phenylethyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 26913059
N-cyclopropyl-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-phenylacetamide
CID 17498608
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-phenylacetamide
CID 40898420
N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-prop-2-enylfuran-2-carboxamide
CID 3432317
methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate
CID 177249040
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40629391

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide (CID 177484124) is (E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide is C=CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)/C=C/c2ccc(OCC=C)c(OCC=C)c2)cc1.
What is the InChIKey of (E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is HNXGGWHQFRNSIL-FOZBOTJLSA-N. The full InChI is InChI=1S/C37H42N2O5/c1-7-23-42-31-19-17-30(18-20-31)35(36(41)38-37(4,5)6)39(27-29-13-11-10-12-14-29)34(40)22-16-28-15-21-32(43-24-8-2)33(26-28)44-25-9-3/h7-22,26,35H,1-3,23-25,27H2,4-6H3,(H,38,41)/b22-16+/t35-/m0/s1.
What are the key properties of (E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide?
(E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 594.75 g/mol, XLogP of 7.08, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 177484124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).