2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile

C23H29N3O — CID 71683123

IUPAC2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccccc1C#N
InChIInChI=1S/C23H29N3O/c1-16-15-25(6-7-26(16)21-5-3-2-4-20(21)14-24)22(27)23-11-17-8-18(12-23)10-19(9-17)13-23/h2-5,16-19H,6-13,15H2,1H3/t16-,17?,18?,19?,23?/m1/s1
InChIKeyCWRHLZYFJWDGHH-DNBYOKIBSA-N
MW363.51 g/mol
LogP3.81
Rot. Bonds2

About 2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile

2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile (PubChem CID 71683123) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile
PubChem CID71683123
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccccc1C#N
InChIInChI=1S/C23H29N3O/c1-16-15-25(6-7-26(16)21-5-3-2-4-20(21)14-24)22(27)23-11-17-8-18(12-23)10-19(9-17)13-23/h2-5,16-19H,6-13,15H2,1H3/t16-,17?,18?,19?,23?/m1/s1
InChIKeyCWRHLZYFJWDGHH-DNBYOKIBSA-N
XLogP3.81
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-adamantyl(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2851184
Adamantanyl indolinyl ketone
CID 3579176
1-Adamantyl-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 71559522
1-adamantyl-(3,3-dimethyl-2H-indol-1-yl)methanone
CID 71559524
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide
CID 71583715
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide
CID 71583827
3-Phenyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2915389
2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]benzonitrile
CID 71682963
2-[(3aS,6aR)-5-(adamantane-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzonitrile
CID 72163719
N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylacetamide
CID 118727003
N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-ethylacetamide
CID 118727004
N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]-N-methylhexanamide
CID 118727006

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile (CID 71683123) is 2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile is C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccccc1C#N.
What is the InChIKey of 2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile?
The InChIKey is CWRHLZYFJWDGHH-DNBYOKIBSA-N. The full InChI is InChI=1S/C23H29N3O/c1-16-15-25(6-7-26(16)21-5-3-2-4-20(21)14-24)22(27)23-11-17-8-18(12-23)10-19(9-17)13-23/h2-5,16-19H,6-13,15H2,1H3/t16-,17?,18?,19?,23?/m1/s1.
What are the key properties of 2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile?
2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile has a molecular weight of 363.51 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 71683123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).