N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C22H34N4O3+2 — CID 8719770

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CC(=O)N[C@](C)(C#N)C3CC3)CC2)cc1OC
InChIInChI=1S/C22H32N4O3/c1-16-11-19(28-3)20(29-4)12-17(16)13-25-7-9-26(10-8-25)14-21(27)24-22(2,15-23)18-5-6-18/h11-12,18H,5-10,13-14H2,1-4H3,(H,24,27)/p+2/t22-/m1/s1
InChIKeyHYBDFQVWOBEWRC-JOCHJYFZSA-P
MW402.54 g/mol
LogP-0.90
Rot. Bonds8

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8719770) has the molecular formula C22H34N4O3+2 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8719770
Molecular FormulaC22H34N4O3+2
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CC(=O)N[C@](C)(C#N)C3CC3)CC2)cc1OC
InChIInChI=1S/C22H32N4O3/c1-16-11-19(28-3)20(29-4)12-17(16)13-25-7-9-26(10-8-25)14-21(27)24-22(2,15-23)18-5-6-18/h11-12,18H,5-10,13-14H2,1-4H3,(H,24,27)/p+2/t22-/m1/s1
InChIKeyHYBDFQVWOBEWRC-JOCHJYFZSA-P
XLogP-0.90
TPSA80.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720792
N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719636
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932447
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 8829335
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 8719470
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013431
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8829131
N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719869
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436370
(2S)-N-(1-cyanocyclohexyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8719814
(5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium
CID 9136837

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8719770) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1cc(C)c(C[NH+]2CC[NH+](CC(=O)N[C@](C)(C#N)C3CC3)CC2)cc1OC.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is HYBDFQVWOBEWRC-JOCHJYFZSA-P. The full InChI is InChI=1S/C22H32N4O3/c1-16-11-19(28-3)20(29-4)12-17(16)13-25-7-9-26(10-8-25)14-21(27)24-22(2,15-23)18-5-6-18/h11-12,18H,5-10,13-14H2,1-4H3,(H,24,27)/p+2/t22-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 402.54 g/mol, XLogP of -0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8719770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).