4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide

C21H30N4O — CID 126444855

IUPAC4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide
SMILESO=C(NC1(c2ccccc2)CC1)N1CCN([C@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C21H30N4O/c26-20(22-21(8-9-21)18-4-2-1-3-5-18)25-14-12-24(13-15-25)19-16-23-10-6-17(19)7-11-23/h1-5,17,19H,6-16H2,(H,22,26)/t19-/m0/s1
InChIKeyWBCNDVYZJUDQAI-IBGZPJMESA-N
MW354.50 g/mol
LogP2.10
Rot. Bonds3

About 4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide

4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide (PubChem CID 126444855) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide
PubChem CID126444855
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide
SMILESO=C(NC1(c2ccccc2)CC1)N1CCN([C@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C21H30N4O/c26-20(22-21(8-9-21)18-4-2-1-3-5-18)25-14-12-24(13-15-25)19-16-23-10-6-17(19)7-11-23/h1-5,17,19H,6-16H2,(H,22,26)/t19-/m0/s1
InChIKeyWBCNDVYZJUDQAI-IBGZPJMESA-N
XLogP2.10
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide
CID 125438027
1-N-(1-phenylcyclopentyl)piperidine-1,4-dicarboxamide
CID 110676498
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 91835242
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 118770415
(3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
CID 30327616
N-[1-[(2-methylpropan-2-yl)oxy]-4-phenylpiperidin-4-yl]morpholine-4-carboxamide
CID 141116860
N-[1-(4-chlorophenyl)cyclopropyl]pyrrolidine-1-carboxamide
CID 110490806
2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid
CID 65062890
4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide
CID 97280566
[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99928811
N,N'-bis(1-phenylcyclopropyl)propanediamide
CID 166301287
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 125178565

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide (CID 126444855) is 4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide is O=C(NC1(c2ccccc2)CC1)N1CCN([C@H]2CN3CCC2CC3)CC1.
What is the InChIKey of 4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide?
The InChIKey is WBCNDVYZJUDQAI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N4O/c26-20(22-21(8-9-21)18-4-2-1-3-5-18)25-14-12-24(13-15-25)19-16-23-10-6-17(19)7-11-23/h1-5,17,19H,6-16H2,(H,22,26)/t19-/m0/s1.
What are the key properties of 4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide?
4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide has a molecular weight of 354.50 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(1-phenylcyclopropyl)piperazine-1-carboxamide is sourced from PubChem (CID 126444855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).