(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

C22H25ClN4O3 — CID 108853680

IUPAC(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25ClN4O3/c1-13(22-8-14-4-15(9-22)6-16(5-14)10-22)25-12-17(11-24)21(28)26-20-7-18(27(29)30)2-3-19(20)23/h2-3,7,12-16,25H,4-6,8-10H2,1H3,(H,26,28)/b17-12-
InChIKeyDZEUOLRPNLNNKE-ATVHPVEESA-N
MW428.92 g/mol
LogP4.79
Rot. Bonds6

About (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 108853680) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID108853680
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25ClN4O3/c1-13(22-8-14-4-15(9-22)6-16(5-14)10-22)25-12-17(11-24)21(28)26-20-7-18(27(29)30)2-3-19(20)23/h2-3,7,12-16,25H,4-6,8-10H2,1H3,(H,26,28)/b17-12-
InChIKeyDZEUOLRPNLNNKE-ATVHPVEESA-N
XLogP4.79
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853871
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853913
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843250
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108842531
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108853734
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817239
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108853632
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858529
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815015
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide (CID 108853680) is (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide is CC(N/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is DZEUOLRPNLNNKE-ATVHPVEESA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-13(22-8-14-4-15(9-22)6-16(5-14)10-22)25-12-17(11-24)21(28)26-20-7-18(27(29)30)2-3-19(20)23/h2-3,7,12-16,25H,4-6,8-10H2,1H3,(H,26,28)/b17-12-.
What are the key properties of (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 428.92 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108853680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).