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

C23H36FN3O4 — CID 177372290

IUPACN-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide
SMILESC=CCN1C[C@@H](OCCCN)C[C@@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIInChI=1S/C23H36FN3O4/c1-4-10-27-16-19(31-11-6-9-25)14-18(27)15-26-23(28)20-12-17(7-5-8-24)13-21(29-2)22(20)30-3/h4,12-13,18-19H,1,5-11,14-16,25H2,2-3H3,(H,26,28)/t18-,19+/m1/s1
InChIKeyTZDYPFYPZGPSPS-MOPGFXCFSA-N
MW437.56 g/mol
LogP2.33
Rot. Bonds14

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

N-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide (PubChem CID 177372290) has the molecular formula C23H36FN3O4 and a molecular weight of 437.56 g/mol. Its IUPAC name is N-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide
PubChem CID177372290
Molecular FormulaC23H36FN3O4
Molecular Weight437.56 g/mol
Exact Mass437.27
IUPAC NameN-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide
SMILESC=CCN1C[C@@H](OCCCN)C[C@@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIInChI=1S/C23H36FN3O4/c1-4-10-27-16-19(31-11-6-9-25)14-18(27)15-26-23(28)20-12-17(7-5-8-24)13-21(29-2)22(20)30-3/h4,12-13,18-19H,1,5-11,14-16,25H2,2-3H3,(H,26,28)/t18-,19+/m1/s1
InChIKeyTZDYPFYPZGPSPS-MOPGFXCFSA-N
XLogP2.33
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2S,4R)-4-(3-aminopropoxy)-1-ethylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide
CID 177372285
2,3-dimethoxy-N-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 969473
N-[[1-(3-fluoropropyl)pyrrolidin-2-yl]methyl]-5-iodo-2,3-dimethoxybenzamide
CID 23276511
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid
CID 90656836
5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-2,3-dimethoxy-N-methylbenzamide
CID 142289008
5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine
CID 142289009
6-methoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]-3H-benzotriazole-5-carboxamide
CID 135565276
4-chloro-1-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]naphthalene-2-carboxamide
CID 18983069
methyl 2-[(2R,5S)-5-[[[5-(3-aminopropyl)-2-fluorobenzoyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
CID 166612769
2,3-dimethoxy-N-[[(2R)-1-propylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 172640676
5-butanoyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide
CID 175104597
5-butyl-2-methoxy-3-methyl-N-[[(2S)-2-methyl-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
CID 118321415

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide?
The IUPAC name of N-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide (CID 177372290) is N-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide?
The canonical SMILES for N-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide is C=CCN1C[C@@H](OCCCN)C[C@@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC.
What is the InChIKey of N-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide?
The InChIKey is TZDYPFYPZGPSPS-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H36FN3O4/c1-4-10-27-16-19(31-11-6-9-25)14-18(27)15-26-23(28)20-12-17(7-5-8-24)13-21(29-2)22(20)30-3/h4,12-13,18-19H,1,5-11,14-16,25H2,2-3H3,(H,26,28)/t18-,19+/m1/s1.
What are the key properties of N-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide?
N-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide has a molecular weight of 437.56 g/mol, XLogP of 2.33, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S)-4-(3-aminopropoxy)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxybenzamide is sourced from PubChem (CID 177372290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).