(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide

C23H28N4O4 — CID 108842531

IUPAC(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28N4O4/c1-14(23-9-15-5-16(10-23)7-17(6-15)11-23)26-22(28)18(12-24)13-25-20-4-3-19(27(29)30)8-21(20)31-2/h3-4,8,13-17,25H,5-7,9-11H2,1-2H3,(H,26,28)/b18-13-
InChIKeyIOZVCWCLESXGPW-AQTBWJFISA-N
MW424.50 g/mol
LogP4.14
Rot. Bonds7

About (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide (PubChem CID 108842531) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
PubChem CID108842531
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28N4O4/c1-14(23-9-15-5-16(10-23)7-17(6-15)11-23)26-22(28)18(12-24)13-25-20-4-3-19(27(29)30)8-21(20)31-2/h3-4,8,13-17,25H,5-7,9-11H2,1-2H3,(H,26,28)/b18-13-
InChIKeyIOZVCWCLESXGPW-AQTBWJFISA-N
XLogP4.14
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108509013
2-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846257
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108842572
(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853680
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842770
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108856691
4-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108842678
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2,6-diethylanilino)prop-2-enamide
CID 108842522
(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849614
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108842756

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide (CID 108842531) is (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide is COc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide?
The InChIKey is IOZVCWCLESXGPW-AQTBWJFISA-N. The full InChI is InChI=1S/C23H28N4O4/c1-14(23-9-15-5-16(10-23)7-17(6-15)11-23)26-22(28)18(12-24)13-25-20-4-3-19(27(29)30)8-21(20)31-2/h3-4,8,13-17,25H,5-7,9-11H2,1-2H3,(H,26,28)/b18-13-.
What are the key properties of (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide?
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide has a molecular weight of 424.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide is sourced from PubChem (CID 108842531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).