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

C36H47F3N6O5 — CID 66906483

IUPACN-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CN3CCN(c4ccccn4)CC3)cc2)c(OCCCOC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H46N6O3.C2HF3O2/c1-3-4-17-37-34(35)38-33(41)16-12-27-11-15-30(31(25-27)43-24-7-23-42-2)29-13-9-28(10-14-29)26-39-19-21-40(22-20-39)32-8-5-6-18-36-32;3-2(4,5)1(6)7/h5-6,8-11,13-15,18,25H,3-4,7,12,16-17,19-24,26H2,1-2H3,(H3,35,37,38,41);(H,6,7)
InChIKeyHLACZYSPNBKEES-UHFFFAOYSA-N
MW700.80 g/mol
LogP5.28
Rot. Bonds15

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

N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 66906483) has the molecular formula C36H47F3N6O5 and a molecular weight of 700.80 g/mol. Its IUPAC name is N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID66906483
Molecular FormulaC36H47F3N6O5
Molecular Weight700.80 g/mol
Exact Mass700.36
IUPAC NameN-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CN3CCN(c4ccccn4)CC3)cc2)c(OCCCOC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H46N6O3.C2HF3O2/c1-3-4-17-37-34(35)38-33(41)16-12-27-11-15-30(31(25-27)43-24-7-23-42-2)29-13-9-28(10-14-29)26-39-19-21-40(22-20-39)32-8-5-6-18-36-32;3-2(4,5)1(6)7/h5-6,8-11,13-15,18,25H,3-4,7,12,16-17,19-24,26H2,1-2H3,(H3,35,37,38,41);(H,6,7)
InChIKeyHLACZYSPNBKEES-UHFFFAOYSA-N
XLogP5.28
TPSA142.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.80
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid (CID 66906483) is N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid is CCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CN3CCN(c4ccccn4)CC3)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-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HLACZYSPNBKEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O3.C2HF3O2/c1-3-4-17-37-34(35)38-33(41)16-12-27-11-15-30(31(25-27)43-24-7-23-42-2)29-13-9-28(10-14-29)26-39-19-21-40(22-20-39)32-8-5-6-18-36-32;3-2(4,5)1(6)7/h5-6,8-11,13-15,18,25H,3-4,7,12,16-17,19-24,26H2,1-2H3,(H3,35,37,38,41);(H,6,7).
What are the key properties of N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 700.80 g/mol, XLogP of 5.28, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66906483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).