N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid

C39H52F3N5O5 — CID 66906813

IUPACN-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CNC(CN3CCCC3)c3ccccc3)cc2)c(OCCCOC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H51N5O3.C2HF3O2/c1-3-4-21-39-37(38)41-36(43)20-16-29-15-19-33(35(26-29)45-25-10-24-44-2)31-17-13-30(14-18-31)27-40-34(28-42-22-8-9-23-42)32-11-6-5-7-12-32;3-2(4,5)1(6)7/h5-7,11-15,17-19,26,34,40H,3-4,8-10,16,20-25,27-28H2,1-2H3,(H3,38,39,41,43);(H,6,7)
InChIKeyCGYTXDQAVPDQSP-UHFFFAOYSA-N
MW727.87 g/mol
LogP6.49
Rot. Bonds18

About N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid

N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 66906813) has the molecular formula C39H52F3N5O5 and a molecular weight of 727.87 g/mol. Its IUPAC name is N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID66906813
Molecular FormulaC39H52F3N5O5
Molecular Weight727.87 g/mol
Exact Mass727.39
IUPAC NameN-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CNC(CN3CCCC3)c3ccccc3)cc2)c(OCCCOC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H51N5O3.C2HF3O2/c1-3-4-21-39-37(38)41-36(43)20-16-29-15-19-33(35(26-29)45-25-10-24-44-2)31-17-13-30(14-18-31)27-40-34(28-42-22-8-9-23-42)32-11-6-5-7-12-32;3-2(4,5)1(6)7/h5-7,11-15,17-19,26,34,40H,3-4,8-10,16,20-25,27-28H2,1-2H3,(H3,38,39,41,43);(H,6,7)
InChIKeyCGYTXDQAVPDQSP-UHFFFAOYSA-N
XLogP6.49
TPSA138.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 56.49
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-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid (CID 66906813) is N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid is CCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CNC(CN3CCCC3)c3ccccc3)cc2)c(OCCCOC)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is CGYTXDQAVPDQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O3.C2HF3O2/c1-3-4-21-39-37(38)41-36(43)20-16-29-15-19-33(35(26-29)45-25-10-24-44-2)31-17-13-30(14-18-31)27-40-34(28-42-22-8-9-23-42)32-11-6-5-7-12-32;3-2(4,5)1(6)7/h5-7,11-15,17-19,26,34,40H,3-4,8-10,16,20-25,27-28H2,1-2H3,(H3,38,39,41,43);(H,6,7).
What are the key properties of N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 727.87 g/mol, XLogP of 6.49, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66906813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).