(E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide

C20H28ClN3O3 — CID 171342395

IUPAC(E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide
SMILESO=C(/C=C/Cl)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H28ClN3O3/c21-2-1-17(25)22-13-18(26)23-3-5-24(6-4-23)19(27)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,14-16H,3-13H2,(H,22,25)/b2-1+
InChIKeyIYKFEJZGDHNKMD-OWOJBTEDSA-N
MW393.92 g/mol
LogP1.74
Rot. Bonds4

About (E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide

(E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide (PubChem CID 171342395) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is (E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide
PubChem CID171342395
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name(E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide
SMILESO=C(/C=C/Cl)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H28ClN3O3/c21-2-1-17(25)22-13-18(26)23-3-5-24(6-4-23)19(27)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,14-16H,3-13H2,(H,22,25)/b2-1+
InChIKeyIYKFEJZGDHNKMD-OWOJBTEDSA-N
XLogP1.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
CID 108570242
4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide
CID 167881249
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]adamantane-1-carboxamide
CID 7964496
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one
CID 108570247
4-(adamantane-1-carbonyl)-N-propylpiperazine-1-carboxamide
CID 51074621
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108536861
methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
CID 110365670
1-adamantyl(azepan-1-yl)methanone
CID 2838808
ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate
CID 3971663
N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
CID 3278444
N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 4272952
[4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 98129534

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide?
The IUPAC name of (E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide (CID 171342395) is (E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide is O=C(/C=C/Cl)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of (E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide?
The InChIKey is IYKFEJZGDHNKMD-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c21-2-1-17(25)22-13-18(26)23-3-5-24(6-4-23)19(27)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,14-16H,3-13H2,(H,22,25)/b2-1+.
What are the key properties of (E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide?
(E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide has a molecular weight of 393.92 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide is sourced from PubChem (CID 171342395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).