(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

C20H21ClN4O3 — CID 108853871

IUPAC(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H21ClN4O3/c21-17-2-1-16(25(27)28)6-18(17)24-19(26)15(10-22)11-23-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,11-14,23H,3-5,7-9H2,(H,24,26)/b15-11-
InChIKeyAKMHMGDCBIHOLP-PTNGSMBKSA-N
MW400.87 g/mol
LogP4.15
Rot. Bonds5

About (Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 108853871) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is (Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID108853871
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H21ClN4O3/c21-17-2-1-16(25(27)28)6-18(17)24-19(26)15(10-22)11-23-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,11-14,23H,3-5,7-9H2,(H,24,26)/b15-11-
InChIKeyAKMHMGDCBIHOLP-PTNGSMBKSA-N
XLogP4.15
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.15
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-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853680
(Z)-3-(1-adamantylamino)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828978
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108853734
(Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108850151
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853913
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide (CID 108853871) is (Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is AKMHMGDCBIHOLP-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c21-17-2-1-16(25(27)28)6-18(17)24-19(26)15(10-22)11-23-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,11-14,23H,3-5,7-9H2,(H,24,26)/b15-11-.
What are the key properties of (Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 400.87 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108853871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).