(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

C22H29NO3 — CID 40597781

IUPAC(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C22H29NO3/c1-25-19-5-3-15(10-20(19)26-2)4-6-21(24)23-14-22-11-16-7-17(12-22)9-18(8-16)13-22/h3-6,10,16-18H,7-9,11-14H2,1-2H3,(H,23,24)/b6-4+
InChIKeyMINXOYGKUABDTJ-GQCTYLIASA-N
MW355.48 g/mol
LogP4.05
Rot. Bonds6

About (E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 40597781) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID40597781
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C22H29NO3/c1-25-19-5-3-15(10-20(19)26-2)4-6-21(24)23-14-22-11-16-7-17(12-22)9-18(8-16)13-22/h3-6,10,16-18H,7-9,11-14H2,1-2H3,(H,23,24)/b6-4+
InChIKeyMINXOYGKUABDTJ-GQCTYLIASA-N
XLogP4.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.05
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

N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3608484
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790926
1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid
CID 91338465
(E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide
CID 36675680
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide
CID 76854345
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(E)-N-(1-adamantyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26910618
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78573727

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 40597781) is (E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of (E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is MINXOYGKUABDTJ-GQCTYLIASA-N. The full InChI is InChI=1S/C22H29NO3/c1-25-19-5-3-15(10-20(19)26-2)4-6-21(24)23-14-22-11-16-7-17(12-22)9-18(8-16)13-22/h3-6,10,16-18H,7-9,11-14H2,1-2H3,(H,23,24)/b6-4+.
What are the key properties of (E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 355.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 40597781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).