N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

C23H32N5O3+ — CID 9432508

IUPACN-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOCCCn1c(C)c(C)c(C#N)c1NC(=O)C[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H31N5O3/c1-17-18(2)28(9-6-14-31-3)23(19(17)15-24)25-22(30)16-26-10-12-27(13-11-26)20-7-4-5-8-21(20)29/h4-5,7-8,29H,6,9-14,16H2,1-3H3,(H,25,30)/p+1
InChIKeyKARYMESBQMISLC-UHFFFAOYSA-O
MW426.54 g/mol
LogP1.06
Rot. Bonds8

About N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9432508) has the molecular formula C23H32N5O3+ and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID9432508
Molecular FormulaC23H32N5O3+
Molecular Weight426.54 g/mol
Exact Mass426.25
IUPAC NameN-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOCCCn1c(C)c(C)c(C#N)c1NC(=O)C[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H31N5O3/c1-17-18(2)28(9-6-14-31-3)23(19(17)15-24)25-22(30)16-26-10-12-27(13-11-26)20-7-4-5-8-21(20)29/h4-5,7-8,29H,6,9-14,16H2,1-3H3,(H,25,30)/p+1
InChIKeyKARYMESBQMISLC-UHFFFAOYSA-O
XLogP1.06
TPSA94.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 9432508) is N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is COCCCn1c(C)c(C)c(C#N)c1NC(=O)C[NH+]1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is KARYMESBQMISLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N5O3/c1-17-18(2)28(9-6-14-31-3)23(19(17)15-24)25-22(30)16-26-10-12-27(13-11-26)20-7-4-5-8-21(20)29/h4-5,7-8,29H,6,9-14,16H2,1-3H3,(H,25,30)/p+1.
What are the key properties of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 426.54 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9432508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).