(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide

C22H36N3O2+ — CID 11928092

IUPAC(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1cccc(N2CC[NH+]([C@H](C)C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)c1
InChIInChI=1S/C22H35N3O2/c1-16-7-5-10-21(17(16)2)23-22(26)18(3)24-11-13-25(14-12-24)19-8-6-9-20(15-19)27-4/h6,8-9,15-18,21H,5,7,10-14H2,1-4H3,(H,23,26)/p+1/t16-,17-,18-,21-/m1/s1
InChIKeyBUVZJSHQAIVXQZ-NEYJZJCJSA-O
MW374.55 g/mol
LogP1.73
Rot. Bonds5

About (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 11928092) has the molecular formula C22H36N3O2+ and a molecular weight of 374.55 g/mol. Its IUPAC name is (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID11928092
Molecular FormulaC22H36N3O2+
Molecular Weight374.55 g/mol
Exact Mass374.28
IUPAC Name(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1cccc(N2CC[NH+]([C@H](C)C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)c1
InChIInChI=1S/C22H35N3O2/c1-16-7-5-10-21(17(16)2)23-22(26)18(3)24-11-13-25(14-12-24)19-8-6-9-20(15-19)27-4/h6,8-9,15-18,21H,5,7,10-14H2,1-4H3,(H,23,26)/p+1/t16-,17-,18-,21-/m1/s1
InChIKeyBUVZJSHQAIVXQZ-NEYJZJCJSA-O
XLogP1.73
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide with MolForge

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Related Compounds

(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928052
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]propanamide
CID 11928091
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928019
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930213
(2R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8592209
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930223
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11932093
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932113
(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461962
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 11931741
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8704526
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 11929484

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 11928092) is (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is COc1cccc(N2CC[NH+]([C@H](C)C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)c1.
What is the InChIKey of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is BUVZJSHQAIVXQZ-NEYJZJCJSA-O. The full InChI is InChI=1S/C22H35N3O2/c1-16-7-5-10-21(17(16)2)23-22(26)18(3)24-11-13-25(14-12-24)19-8-6-9-20(15-19)27-4/h6,8-9,15-18,21H,5,7,10-14H2,1-4H3,(H,23,26)/p+1/t16-,17-,18-,21-/m1/s1.
What are the key properties of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 374.55 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 11928092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).