[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium

C24H37N3O4+2 — CID 7415754

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium
SMILESCOc1ccc(CCN(Cc2ccc(C)o2)C(=O)C[NH2+]CC[NH+]2CCCC2)cc1OC
InChIInChI=1S/C24H35N3O4/c1-19-6-8-21(31-19)18-27(24(28)17-25-11-15-26-12-4-5-13-26)14-10-20-7-9-22(29-2)23(16-20)30-3/h6-9,16,25H,4-5,10-15,17-18H2,1-3H3/p+2
InChIKeyMJVFTFLMTJAOPK-UHFFFAOYSA-P
MW431.58 g/mol
LogP0.42
Rot. Bonds12

About [2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium

[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium (PubChem CID 7415754) has the molecular formula C24H37N3O4+2 and a molecular weight of 431.58 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium
PubChem CID7415754
Molecular FormulaC24H37N3O4+2
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium
SMILESCOc1ccc(CCN(Cc2ccc(C)o2)C(=O)C[NH2+]CC[NH+]2CCCC2)cc1OC
InChIInChI=1S/C24H35N3O4/c1-19-6-8-21(31-19)18-27(24(28)17-25-11-15-26-12-4-5-13-26)14-10-20-7-9-22(29-2)23(16-20)30-3/h6-9,16,25H,4-5,10-15,17-18H2,1-3H3/p+2
InChIKeyMJVFTFLMTJAOPK-UHFFFAOYSA-P
XLogP0.42
TPSA72.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[acetyl(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5026489
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)propanamide
CID 3416049
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
CID 5206229
N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 92960141
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 3430800
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 4037416
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93114758
N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 3436202
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[ethylcarbamoyl(prop-2-enyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3436887
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[phenylcarbamoyl(propyl)amino]acetamide
CID 3940325
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylbenzamide
CID 4216866
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 4300601

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium (CID 7415754) is [2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium is COc1ccc(CCN(Cc2ccc(C)o2)C(=O)C[NH2+]CC[NH+]2CCCC2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
The InChIKey is MJVFTFLMTJAOPK-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H35N3O4/c1-19-6-8-21(31-19)18-27(24(28)17-25-11-15-26-12-4-5-13-26)14-10-20-7-9-22(29-2)23(16-20)30-3/h6-9,16,25H,4-5,10-15,17-18H2,1-3H3/p+2.
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium has a molecular weight of 431.58 g/mol, XLogP of 0.42, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium is sourced from PubChem (CID 7415754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).