N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide

C30H38FN3O3 — CID 3937848

IUPACN-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide
SMILESCCCC(=O)N(CCCOCC)CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C30H38FN3O3/c1-3-10-29(35)33(19-9-20-37-4-2)24-30(36)34(22-25-11-6-5-7-12-25)23-28-13-8-18-32(28)21-26-14-16-27(31)17-15-26/h5-8,11-18H,3-4,9-10,19-24H2,1-2H3
InChIKeyRWMWUPSARMQLRC-UHFFFAOYSA-N
MW507.65 g/mol
LogP5.26
Rot. Bonds15

About N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide (PubChem CID 3937848) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide.

Molecular Properties

Compound NameN-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide
PubChem CID3937848
Molecular FormulaC30H38FN3O3
Molecular Weight507.65 g/mol
Exact Mass507.29
IUPAC NameN-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide
SMILESCCCC(=O)N(CCCOCC)CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C30H38FN3O3/c1-3-10-29(35)33(19-9-20-37-4-2)24-30(36)34(22-25-11-6-5-7-12-25)23-28-13-8-18-32(28)21-26-14-16-27(31)17-15-26/h5-8,11-18H,3-4,9-10,19-24H2,1-2H3
InChIKeyRWMWUPSARMQLRC-UHFFFAOYSA-N
XLogP5.26
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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]-3-chloro-N-(3-ethoxypropyl)-2,2-dimethylpropanamide
CID 3996052
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(3-ethoxypropyl)benzamide
CID 4029347
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dimethoxybenzamide
CID 3918485
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 4221387
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)benzamide
CID 5240954
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-bromo-N-(3-methoxypropyl)benzamide
CID 4269431
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylbutanamide
CID 42764431
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide
CID 3688758
N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]butanamide
CID 4163452
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 5233887
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide
CID 42771285

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide?
The IUPAC name of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide (CID 3937848) is N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide.
What is the SMILES notation for N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide?
The canonical SMILES for N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide is CCCC(=O)N(CCCOCC)CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1.
What is the InChIKey of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide?
The InChIKey is RWMWUPSARMQLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O3/c1-3-10-29(35)33(19-9-20-37-4-2)24-30(36)34(22-25-11-6-5-7-12-25)23-28-13-8-18-32(28)21-26-14-16-27(31)17-15-26/h5-8,11-18H,3-4,9-10,19-24H2,1-2H3.
What are the key properties of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide?
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide has a molecular weight of 507.65 g/mol, XLogP of 5.26, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide is sourced from PubChem (CID 3937848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).