4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide

C19H28BrN3O2 — CID 167881249

IUPAC4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide
SMILESC=C(Br)CNC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H28BrN3O2/c1-13(20)12-21-18(25)23-4-2-22(3-5-23)17(24)19-9-14-6-15(10-19)8-16(7-14)11-19/h14-16H,1-12H2,(H,21,25)
InChIKeyNNJXGAZWVAFBRJ-UHFFFAOYSA-N
MW410.36 g/mol
LogP2.97
Rot. Bonds3

About 4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide

4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide (PubChem CID 167881249) has the molecular formula C19H28BrN3O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide
PubChem CID167881249
Molecular FormulaC19H28BrN3O2
Molecular Weight410.36 g/mol
Exact Mass409.14
IUPAC Name4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide
SMILESC=C(Br)CNC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H28BrN3O2/c1-13(20)12-21-18(25)23-4-2-22(3-5-23)17(24)19-9-14-6-15(10-19)8-16(7-14)11-19/h14-16H,1-12H2,(H,21,25)
InChIKeyNNJXGAZWVAFBRJ-UHFFFAOYSA-N
XLogP2.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(adamantane-1-carbonyl)-N-propylpiperazine-1-carboxamide
CID 51074621
4-(adamantane-1-carbonyl)-N-[2-(3,5-difluorophenyl)ethyl]piperazine-1-carboxamide
CID 86874987
4-(adamantane-1-carbonyl)-N-[(1-ethylpiperidin-2-yl)methyl]piperazine-1-carboxamide
CID 86937373
methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
CID 110365670
(4-methylpiperazin-1-yl)-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 7471137
1-adamantyl(azepan-1-yl)methanone
CID 2838808
(E)-N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxoethyl]-3-chloroprop-2-enamide
CID 171342395
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
CID 108570242
4-(adamantane-1-carbonyl)-N-[2-(2,4-dimethylphenyl)ethyl]piperazine-1-carboxamide
CID 60590333
[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
4-(adamantane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 47016204
4-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxamide
CID 86970486

Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide?
The IUPAC name of 4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide (CID 167881249) is 4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide is C=C(Br)CNC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide?
The InChIKey is NNJXGAZWVAFBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O2/c1-13(20)12-21-18(25)23-4-2-22(3-5-23)17(24)19-9-14-6-15(10-19)8-16(7-14)11-19/h14-16H,1-12H2,(H,21,25).
What are the key properties of 4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide?
4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide has a molecular weight of 410.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(adamantane-1-carbonyl)-N-(2-bromoprop-2-enyl)piperazine-1-carboxamide is sourced from PubChem (CID 167881249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).