3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide

C29H39N3O8 — CID 66588268

IUPAC3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide
SMILESCCC(C)(CNC(=O)/C=C/c1cc(OC)c(OC)cc1[N+](=O)[O-])OCC(C)(C)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C29H39N3O8/c1-7-29(4,40-19-28(2,3)27(35)30-15-14-20-8-11-22(33)12-9-20)18-31-26(34)13-10-21-16-24(38-5)25(39-6)17-23(21)32(36)37/h8-13,16-17,33H,7,14-15,18-19H2,1-6H3,(H,30,35)(H,31,34)/b13-10+
InChIKeyOLYMJGZHBKTCSY-JLHYYAGUSA-N
MW557.64 g/mol
LogP4.02
Rot. Bonds15

About 3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide

3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide (PubChem CID 66588268) has the molecular formula C29H39N3O8 and a molecular weight of 557.64 g/mol. Its IUPAC name is 3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide
PubChem CID66588268
Molecular FormulaC29H39N3O8
Molecular Weight557.64 g/mol
Exact Mass557.27
IUPAC Name3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide
SMILESCCC(C)(CNC(=O)/C=C/c1cc(OC)c(OC)cc1[N+](=O)[O-])OCC(C)(C)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C29H39N3O8/c1-7-29(4,40-19-28(2,3)27(35)30-15-14-20-8-11-22(33)12-9-20)18-31-26(34)13-10-21-16-24(38-5)25(39-6)17-23(21)32(36)37/h8-13,16-17,33H,7,14-15,18-19H2,1-6H3,(H,30,35)(H,31,34)/b13-10+
InChIKeyOLYMJGZHBKTCSY-JLHYYAGUSA-N
XLogP4.02
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 87061129
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805220
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537
(E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
CID 19363502
(E)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-naphthalen-1-ylprop-2-enamide
CID 24617380
7-(diethylamino)-N-[2-[3-[2-(4-hydroxyphenyl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylbutyl]-2-oxochromene-3-carboxamide
CID 123815575
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide
CID 121432743
3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
CID 54498310
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxy-3-pent-4-enoxyphenyl)prop-2-enamide
CID 54499503
(E)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 768479

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide (CID 66588268) is 3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide is CCC(C)(CNC(=O)/C=C/c1cc(OC)c(OC)cc1[N+](=O)[O-])OCC(C)(C)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of 3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide?
The InChIKey is OLYMJGZHBKTCSY-JLHYYAGUSA-N. The full InChI is InChI=1S/C29H39N3O8/c1-7-29(4,40-19-28(2,3)27(35)30-15-14-20-8-11-22(33)12-9-20)18-31-26(34)13-10-21-16-24(38-5)25(39-6)17-23(21)32(36)37/h8-13,16-17,33H,7,14-15,18-19H2,1-6H3,(H,30,35)(H,31,34)/b13-10+.
What are the key properties of 3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide?
3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 557.64 g/mol, XLogP of 4.02, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]amino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 66588268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).