(2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide

C15H30N4O2+2 — CID 8896287

IUPAC(2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C15H28N4O2/c1-12(19-10-8-18(2)9-11-19)14(20)17-15(21)16-13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H2,16,17,20,21)/p+2/t12-/m0/s1
InChIKeyBCXYOENLJQMEOP-LBPRGKRZSA-P
MW298.43 g/mol
LogP-2.05
Rot. Bonds3

About (2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide

(2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide (PubChem CID 8896287) has the molecular formula C15H30N4O2+2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
PubChem CID8896287
Molecular FormulaC15H30N4O2+2
Molecular Weight298.43 g/mol
Exact Mass298.24
IUPAC Name(2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C15H28N4O2/c1-12(19-10-8-18(2)9-11-19)14(20)17-15(21)16-13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H2,16,17,20,21)/p+2/t12-/m0/s1
InChIKeyBCXYOENLJQMEOP-LBPRGKRZSA-P
XLogP-2.05
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(cyclopentylcarbamoyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 9249196
(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528570
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130463
(2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8896865
2-chloro-N-(cyclohexylcarbamoyl)propanamide
CID 3827198
(2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide
CID 7777019
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493229
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9462162
(2R)-N-(cyclohexylcarbamoyl)-2-methylsulfanylpropanamide
CID 94157804
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9390414
(2S)-N-cyclopropyl-2-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propanamide
CID 7437060
(2R)-N-(cyclohexylcarbamoyl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 9053534

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide?
The IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide (CID 8896287) is (2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide is C[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of (2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide?
The InChIKey is BCXYOENLJQMEOP-LBPRGKRZSA-P. The full InChI is InChI=1S/C15H28N4O2/c1-12(19-10-8-18(2)9-11-19)14(20)17-15(21)16-13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H2,16,17,20,21)/p+2/t12-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide?
(2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide has a molecular weight of 298.43 g/mol, XLogP of -2.05, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide is sourced from PubChem (CID 8896287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).