(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

C22H36N4O3+2 — CID 9130463

IUPAC(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@@H](C)C(=O)NC(=O)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C22H34N4O3/c1-17(21(27)24-22(28)23-19-6-4-3-5-7-19)26-14-12-25(13-15-26)16-18-8-10-20(29-2)11-9-18/h8-11,17,19H,3-7,12-16H2,1-2H3,(H2,23,24,27,28)/p+2/t17-/m0/s1
InChIKeyCKAKYWHRFKXKOW-KRWDZBQOSA-P
MW404.56 g/mol
LogP-0.47
Rot. Bonds6

About (2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9130463) has the molecular formula C22H36N4O3+2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9130463
Molecular FormulaC22H36N4O3+2
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@@H](C)C(=O)NC(=O)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C22H34N4O3/c1-17(21(27)24-22(28)23-19-6-4-3-5-7-19)26-14-12-25(13-15-26)16-18-8-10-20(29-2)11-9-18/h8-11,17,19H,3-7,12-16H2,1-2H3,(H2,23,24,27,28)/p+2/t17-/m0/s1
InChIKeyCKAKYWHRFKXKOW-KRWDZBQOSA-P
XLogP-0.47
TPSA76.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9462162
(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 9130658
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9390414
(2S)-N-(cyclohexylcarbamoyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 8760985
(2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130350
(2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 8896287
(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461962
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9389666
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8731275
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9300435
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(1S)-1-(4-methoxyphenyl)propyl]azanium
CID 8646200

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9130463) is (2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is COc1ccc(C[NH+]2CC[NH+]([C@@H](C)C(=O)NC(=O)NC3CCCCC3)CC2)cc1.
What is the InChIKey of (2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is CKAKYWHRFKXKOW-KRWDZBQOSA-P. The full InChI is InChI=1S/C22H34N4O3/c1-17(21(27)24-22(28)23-19-6-4-3-5-7-19)26-14-12-25(13-15-26)16-18-8-10-20(29-2)11-9-18/h8-11,17,19H,3-7,12-16H2,1-2H3,(H2,23,24,27,28)/p+2/t17-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 404.56 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9130463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).