(2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

C24H38N4O3+2 — CID 8719814

IUPAC(2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+]([C@@H](C)C(=O)NC3(C#N)CCCCC3)CC2)cc1OC
InChIInChI=1S/C24H36N4O3/c1-18-14-21(30-3)22(31-4)15-20(18)16-27-10-12-28(13-11-27)19(2)23(29)26-24(17-25)8-6-5-7-9-24/h14-15,19H,5-13,16H2,1-4H3,(H,26,29)/p+2/t19-/m0/s1
InChIKeyQNNPOXWVYGGXGR-IBGZPJMESA-P
MW430.59 g/mol
LogP0.03
Rot. Bonds7

About (2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8719814) has the molecular formula C24H38N4O3+2 and a molecular weight of 430.59 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID8719814
Molecular FormulaC24H38N4O3+2
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+]([C@@H](C)C(=O)NC3(C#N)CCCCC3)CC2)cc1OC
InChIInChI=1S/C24H36N4O3/c1-18-14-21(30-3)22(31-4)15-20(18)16-27-10-12-28(13-11-27)19(2)23(29)26-24(17-25)8-6-5-7-9-24/h14-15,19H,5-13,16H2,1-4H3,(H,26,29)/p+2/t19-/m0/s1
InChIKeyQNNPOXWVYGGXGR-IBGZPJMESA-P
XLogP0.03
TPSA80.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 11932451
(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 8719677
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8829175
N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 18078815
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719770
N-(1-cyanocyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592214
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722
methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
CID 8719685
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702776
(2S)-N-(1-cyanocyclohexyl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 8633916
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9362265

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 8719814) is (2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is COc1cc(C)c(C[NH+]2CC[NH+]([C@@H](C)C(=O)NC3(C#N)CCCCC3)CC2)cc1OC.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is QNNPOXWVYGGXGR-IBGZPJMESA-P. The full InChI is InChI=1S/C24H36N4O3/c1-18-14-21(30-3)22(31-4)15-20(18)16-27-10-12-28(13-11-27)19(2)23(29)26-24(17-25)8-6-5-7-9-24/h14-15,19H,5-13,16H2,1-4H3,(H,26,29)/p+2/t19-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 430.59 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8719814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).