N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide

C25H30FN3O2 — CID 42768556

IUPACN-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide
SMILESCOCCCNCC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C25H30FN3O2/c1-31-16-6-14-27-17-25(30)29(19-21-7-3-2-4-8-21)20-24-9-5-15-28(24)18-22-10-12-23(26)13-11-22/h2-5,7-13,15,27H,6,14,16-20H2,1H3
InChIKeyLHZIGYQLEXOLNH-UHFFFAOYSA-N
MW423.53 g/mol
LogP3.83
Rot. Bonds12

About N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide

N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide (PubChem CID 42768556) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide.

Molecular Properties

Compound NameN-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide
PubChem CID42768556
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC NameN-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide
SMILESCOCCCNCC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C25H30FN3O2/c1-31-16-6-14-27-17-25(30)29(19-21-7-3-2-4-8-21)20-24-9-5-15-28(24)18-22-10-12-23(26)13-11-22/h2-5,7-13,15,27H,6,14,16-20H2,1H3
InChIKeyLHZIGYQLEXOLNH-UHFFFAOYSA-N
XLogP3.83
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclohexyl-2-(3-methoxypropylamino)acetamide
CID 42770742
N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]butanamide
CID 3553412
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)benzamide
CID 5240954
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)acetamide
CID 42762644
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-bromo-N-(3-methoxypropyl)benzamide
CID 4269431
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide
CID 3937848
2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 3472822
1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3458327
3-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 5095440
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide
CID 42663042
N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3991691
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 4201261

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide?
The IUPAC name of N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide (CID 42768556) is N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide.
What is the SMILES notation for N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide?
The canonical SMILES for N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide is COCCCNCC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1.
What is the InChIKey of N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide?
The InChIKey is LHZIGYQLEXOLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-31-16-6-14-27-17-25(30)29(19-21-7-3-2-4-8-21)20-24-9-5-15-28(24)18-22-10-12-23(26)13-11-22/h2-5,7-13,15,27H,6,14,16-20H2,1H3.
What are the key properties of N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide?
N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide has a molecular weight of 423.53 g/mol, XLogP of 3.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide is sourced from PubChem (CID 42768556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).