(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

C20H34N4O+2 — CID 11930223

IUPAC(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H32N4O/c1-15-7-6-8-18(16(15)2)22-20(25)17(3)23-11-13-24(14-12-23)19-9-4-5-10-21-19/h4-5,9-10,15-18H,6-8,11-14H2,1-3H3,(H,22,25)/p+2/t15-,16-,17-,18+/m1/s1
InChIKeyHRFXSCQTPKUSBI-TVFCKZIOSA-P
MW346.52 g/mol
LogP0.54
Rot. Bonds4

About (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 11930223) has the molecular formula C20H34N4O+2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID11930223
Molecular FormulaC20H34N4O+2
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H32N4O/c1-15-7-6-8-18(16(15)2)22-20(25)17(3)23-11-13-24(14-12-23)19-9-4-5-10-21-19/h4-5,9-10,15-18H,6-8,11-14H2,1-3H3,(H,22,25)/p+2/t15-,16-,17-,18+/m1/s1
InChIKeyHRFXSCQTPKUSBI-TVFCKZIOSA-P
XLogP0.54
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

(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-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11932093
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928052
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928092
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932113
(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539861
(2R)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539867
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8704526
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 11931741
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
CID 2449157
(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933527

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (CID 11930223) is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is HRFXSCQTPKUSBI-TVFCKZIOSA-P. The full InChI is InChI=1S/C20H32N4O/c1-15-7-6-8-18(16(15)2)22-20(25)17(3)23-11-13-24(14-12-23)19-9-4-5-10-21-19/h4-5,9-10,15-18H,6-8,11-14H2,1-3H3,(H,22,25)/p+2/t15-,16-,17-,18+/m1/s1.
What are the key properties of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 346.52 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 11930223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).