N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide

C22H36FN3O4 — CID 177372285

IUPACN-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide
SMILESCCN1C[C@H](OCCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIInChI=1S/C22H36FN3O4/c1-4-26-15-18(30-10-6-9-24)13-17(26)14-25-22(27)19-11-16(7-5-8-23)12-20(28-2)21(19)29-3/h11-12,17-18H,4-10,13-15,24H2,1-3H3,(H,25,27)/t17-,18+/m0/s1
InChIKeyQODHNMBBWHFBBL-ZWKOTPCHSA-N
MW425.55 g/mol
LogP2.16
Rot. Bonds13

About N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide

N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide (PubChem CID 177372285) has the molecular formula C22H36FN3O4 and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide
PubChem CID177372285
Molecular FormulaC22H36FN3O4
Molecular Weight425.55 g/mol
Exact Mass425.27
IUPAC NameN-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide
SMILESCCN1C[C@H](OCCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIInChI=1S/C22H36FN3O4/c1-4-26-15-18(30-10-6-9-24)13-17(26)14-25-22(27)19-11-16(7-5-8-23)12-20(28-2)21(19)29-3/h11-12,17-18H,4-10,13-15,24H2,1-3H3,(H,25,27)/t17-,18+/m0/s1
InChIKeyQODHNMBBWHFBBL-ZWKOTPCHSA-N
XLogP2.16
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide
CID 177372290
5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine
CID 142289009
N-[[1-(3-fluoropropyl)pyrrolidin-2-yl]methyl]-5-iodo-2,3-dimethoxybenzamide
CID 23276511
5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2,3-dimethoxy-N-methylbenzamide
CID 142289008
5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide
CID 46781582
5-butanoyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide
CID 175104597
2,3-dimethoxy-N-[[(2R)-1-propylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 172640676
methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
CID 166612769
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-propylbenzamide
CID 15167693
[2,3-dimethoxy-5-(3-triethoxysilylpropyl)phenyl] acetate
CID 18541844
N-(1-benzylpiperidin-4-yl)-5-butyl-2,3-dimethoxybenzamide
CID 15167722
5-(3-fluoropropyl)-2-methoxybenzoyl fluoride
CID 45081221

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide?
The IUPAC name of N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide (CID 177372285) is N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide?
The canonical SMILES for N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide is CCN1C[C@H](OCCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC.
What is the InChIKey of N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide?
The InChIKey is QODHNMBBWHFBBL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H36FN3O4/c1-4-26-15-18(30-10-6-9-24)13-17(26)14-25-22(27)19-11-16(7-5-8-23)12-20(28-2)21(19)29-3/h11-12,17-18H,4-10,13-15,24H2,1-3H3,(H,25,27)/t17-,18+/m0/s1.
What are the key properties of N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide?
N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide has a molecular weight of 425.55 g/mol, XLogP of 2.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide is sourced from PubChem (CID 177372285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).