N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

C23H34N3O4+ — CID 8855987

IUPACN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc([C@H]2CCC[NH+]2CC(=O)NC(=O)NCCC2=CCCCC2)c(OC)c1
InChIInChI=1S/C23H33N3O4/c1-29-18-10-11-19(21(15-18)30-2)20-9-6-14-26(20)16-22(27)25-23(28)24-13-12-17-7-4-3-5-8-17/h7,10-11,15,20H,3-6,8-9,12-14,16H2,1-2H3,(H2,24,25,27,28)/p+1/t20-/m1/s1
InChIKeySRAXGDNRUUGYEF-HXUWFJFHSA-O
MW416.54 g/mol
LogP2.14
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8855987) has the molecular formula C23H34N3O4+ and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8855987
Molecular FormulaC23H34N3O4+
Molecular Weight416.54 g/mol
Exact Mass416.25
IUPAC NameN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc([C@H]2CCC[NH+]2CC(=O)NC(=O)NCCC2=CCCCC2)c(OC)c1
InChIInChI=1S/C23H33N3O4/c1-29-18-10-11-19(21(15-18)30-2)20-9-6-14-26(20)16-22(27)25-23(28)24-13-12-17-7-4-3-5-8-17/h7,10-11,15,20H,3-6,8-9,12-14,16H2,1-2H3,(H2,24,25,27,28)/p+1/t20-/m1/s1
InChIKeySRAXGDNRUUGYEF-HXUWFJFHSA-O
XLogP2.14
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(butylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8834075
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 11934341
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8856133
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8857198
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 26546400
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8856209
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8835014
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 8857291
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8833397
methyl 3-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 8854593
N-(4-chloro-2-methylphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8854265
N-(2-cyclopentylpyrazol-3-yl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8855858

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (CID 8855987) is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is COc1ccc([C@H]2CCC[NH+]2CC(=O)NC(=O)NCCC2=CCCCC2)c(OC)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is SRAXGDNRUUGYEF-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H33N3O4/c1-29-18-10-11-19(21(15-18)30-2)20-9-6-14-26(20)16-22(27)25-23(28)24-13-12-17-7-4-3-5-8-17/h7,10-11,15,20H,3-6,8-9,12-14,16H2,1-2H3,(H2,24,25,27,28)/p+1/t20-/m1/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 416.54 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8855987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).