(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide

C18H26ClN3O — CID 108854426

IUPAC(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)NCCCl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26ClN3O/c1-12(22-11-16(10-20)17(23)21-3-2-19)18-7-13-4-14(8-18)6-15(5-13)9-18/h11-15,22H,2-9H2,1H3,(H,21,23)/b16-11-
InChIKeyWTHAIHGTBRPEBG-WJDWOHSUSA-N
MW335.88 g/mol
LogP2.94
Rot. Bonds6

About (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide

(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide (PubChem CID 108854426) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
PubChem CID108854426
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)NCCCl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26ClN3O/c1-12(22-11-16(10-20)17(23)21-3-2-19)18-7-13-4-14(8-18)6-15(5-13)9-18/h11-15,22H,2-9H2,1H3,(H,21,23)/b16-11-
InChIKeyWTHAIHGTBRPEBG-WJDWOHSUSA-N
XLogP2.94
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817239
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861091
methyl 2-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108842756
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858529
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxyethylamino)prop-2-enamide
CID 108842479
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843250
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide
CID 108854553
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815015
(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853680
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108854419
3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819477

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide (CID 108854426) is (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide is CC(N/C=C(/C#N)C(=O)NCCCl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The InChIKey is WTHAIHGTBRPEBG-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-12(22-11-16(10-20)17(23)21-3-2-19)18-7-13-4-14(8-18)6-15(5-13)9-18/h11-15,22H,2-9H2,1H3,(H,21,23)/b16-11-.
What are the key properties of (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide has a molecular weight of 335.88 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108854426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).