(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

C23H31NO3 — CID 7929601

IUPAC(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H31NO3/c1-15(23-12-16-8-17(13-23)10-18(9-16)14-23)24-22(25)7-4-19-11-20(26-2)5-6-21(19)27-3/h4-7,11,15-18H,8-10,12-14H2,1-3H3,(H,24,25)/b7-4+/t15-,16?,17?,18?,23?/m1/s1
InChIKeyHHGDTIKEQGBEDV-BFHZFXFRSA-N
MW369.51 g/mol
LogP4.44
Rot. Bonds6

About (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 7929601) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID7929601
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H31NO3/c1-15(23-12-16-8-17(13-23)10-18(9-16)14-23)24-22(25)7-4-19-11-20(26-2)5-6-21(19)27-3/h4-7,11,15-18H,8-10,12-14H2,1-3H3,(H,24,25)/b7-4+/t15-,16?,17?,18?,23?/m1/s1
InChIKeyHHGDTIKEQGBEDV-BFHZFXFRSA-N
XLogP4.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(1-adamantyl)ethyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 18227466
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7929667
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7929697
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7929699
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 76859809
(E)-3-(2,5-dimethoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 51144624
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 7405594
N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 3301196
1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907609
(E)-3-(2,5-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 9050989
N-[4-[1-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591052

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (CID 7929601) is (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is HHGDTIKEQGBEDV-BFHZFXFRSA-N. The full InChI is InChI=1S/C23H31NO3/c1-15(23-12-16-8-17(13-23)10-18(9-16)14-23)24-22(25)7-4-19-11-20(26-2)5-6-21(19)27-3/h4-7,11,15-18H,8-10,12-14H2,1-3H3,(H,24,25)/b7-4+/t15-,16?,17?,18?,23?/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 369.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7929601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).