N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid

C34H50F3N5O5 — CID 66906923

IUPACN-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CNCC3CCCN3CC)cc2)c(OCCCOC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H49N5O3.C2HF3O2/c1-4-6-18-35-32(33)36-31(38)17-13-25-12-16-29(30(22-25)40-21-8-20-39-3)27-14-10-26(11-15-27)23-34-24-28-9-7-19-37(28)5-2;3-2(4,5)1(6)7/h10-12,14-16,22,28,34H,4-9,13,17-21,23-24H2,1-3H3,(H3,33,35,36,38);(H,6,7)
InChIKeyGBBABCGOZPHCSG-UHFFFAOYSA-N
MW665.80 g/mol
LogP5.14
Rot. Bonds17

About N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid

N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 66906923) has the molecular formula C34H50F3N5O5 and a molecular weight of 665.80 g/mol. Its IUPAC name is N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID66906923
Molecular FormulaC34H50F3N5O5
Molecular Weight665.80 g/mol
Exact Mass665.38
IUPAC NameN-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CNCC3CCCN3CC)cc2)c(OCCCOC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H49N5O3.C2HF3O2/c1-4-6-18-35-32(33)36-31(38)17-13-25-12-16-29(30(22-25)40-21-8-20-39-3)27-14-10-26(11-15-27)23-34-24-28-9-7-19-37(28)5-2;3-2(4,5)1(6)7/h10-12,14-16,22,28,34H,4-9,13,17-21,23-24H2,1-3H3,(H3,33,35,36,38);(H,6,7)
InChIKeyGBBABCGOZPHCSG-UHFFFAOYSA-N
XLogP5.14
TPSA138.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid (CID 66906923) is N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid is CCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CNCC3CCCN3CC)cc2)c(OCCCOC)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GBBABCGOZPHCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O3.C2HF3O2/c1-4-6-18-35-32(33)36-31(38)17-13-25-12-16-29(30(22-25)40-21-8-20-39-3)27-14-10-26(11-15-27)23-34-24-28-9-7-19-37(28)5-2;3-2(4,5)1(6)7/h10-12,14-16,22,28,34H,4-9,13,17-21,23-24H2,1-3H3,(H3,33,35,36,38);(H,6,7).
What are the key properties of N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid?
N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 665.80 g/mol, XLogP of 5.14, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66906923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).