(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C21H26N2O3 — CID 6162455

IUPAC(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O3/c1-14(21-11-16-8-17(12-21)10-18(9-16)13-21)22-20(24)7-4-15-2-5-19(6-3-15)23(25)26/h2-7,14,16-18H,8-13H2,1H3,(H,22,24)/b7-4+
InChIKeyINBHQRJRNVPXHT-QPJJXVBHSA-N
MW354.45 g/mol
LogP4.33
Rot. Bonds5

About (E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6162455) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID6162455
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O3/c1-14(21-11-16-8-17(12-21)10-18(9-16)13-21)22-20(24)7-4-15-2-5-19(6-3-15)23(25)26/h2-7,14,16-18H,8-13H2,1H3,(H,22,24)/b7-4+
InChIKeyINBHQRJRNVPXHT-QPJJXVBHSA-N
XLogP4.33
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 7405594
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4989628
1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8614552
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110794
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
CID 114419006
N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 5055234
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77058189
(E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 65193675
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 6162455) is (E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is CC(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is INBHQRJRNVPXHT-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(21-11-16-8-17(12-21)10-18(9-16)13-21)22-20(24)7-4-15-2-5-19(6-3-15)23(25)26/h2-7,14,16-18H,8-13H2,1H3,(H,22,24)/b7-4+.
What are the key properties of (E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 354.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6162455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).