(Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide

C18H27N3O — CID 108837897

IUPAC(Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide
SMILESCC(C)(C)NC(=O)/C(C#N)=C\NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27N3O/c1-17(2,3)21-16(22)15(10-19)11-20-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-14,20H,4-9H2,1-3H3,(H,21,22)/b15-11-
InChIKeyASQIXTHKNIOTSB-PTNGSMBKSA-N
MW301.43 g/mol
LogP2.87
Rot. Bonds3

About (Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide

(Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide (PubChem CID 108837897) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide
PubChem CID108837897
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide
SMILESCC(C)(C)NC(=O)/C(C#N)=C\NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27N3O/c1-17(2,3)21-16(22)15(10-19)11-20-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-14,20H,4-9H2,1-3H3,(H,21,22)/b15-11-
InChIKeyASQIXTHKNIOTSB-PTNGSMBKSA-N
XLogP2.87
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837706
(Z)-N-tert-butyl-2-cyano-3-(methylamino)prop-2-enamide
CID 108837831
(Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108850151
(Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817058
(Z)-3-(1-adamantylamino)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828978
(E)-N-tert-butyl-2-cyano-3-cyclopropylprop-2-enamide
CID 176757814
2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108837710
(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853871
(Z)-3-(1-adamantylamino)-2-(4-benzhydrylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108832696
2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108837714
(Z)-N-tert-butyl-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108837747
(Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837886

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide (CID 108837897) is (Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide is CC(C)(C)NC(=O)/C(C#N)=C\NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide?
The InChIKey is ASQIXTHKNIOTSB-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H27N3O/c1-17(2,3)21-16(22)15(10-19)11-20-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-14,20H,4-9H2,1-3H3,(H,21,22)/b15-11-.
What are the key properties of (Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide?
(Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide has a molecular weight of 301.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 108837897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).