N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide

C31H47N5O3 — CID 66906456

IUPACN-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide
SMILESCCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CN(C)C3CCN(C)C3)cc2)c(OCCCOC)c1
InChIInChI=1S/C31H47N5O3/c1-5-6-17-33-31(32)34-30(37)15-11-24-10-14-28(29(21-24)39-20-7-19-38-4)26-12-8-25(9-13-26)22-36(3)27-16-18-35(2)23-27/h8-10,12-14,21,27H,5-7,11,15-20,22-23H2,1-4H3,(H3,32,33,34,37)
InChIKeyNKQMNBPYYKMUQK-UHFFFAOYSA-N
MW537.75 g/mol
LogP4.07
Rot. Bonds15

About N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide

N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide (PubChem CID 66906456) has the molecular formula C31H47N5O3 and a molecular weight of 537.75 g/mol. Its IUPAC name is N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide.

Molecular Properties

Compound NameN-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide
PubChem CID66906456
Molecular FormulaC31H47N5O3
Molecular Weight537.75 g/mol
Exact Mass537.37
IUPAC NameN-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide
SMILESCCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CN(C)C3CCN(C)C3)cc2)c(OCCCOC)c1
InChIInChI=1S/C31H47N5O3/c1-5-6-17-33-31(32)34-30(37)15-11-24-10-14-28(29(21-24)39-20-7-19-38-4)26-12-8-25(9-13-26)22-36(3)27-16-18-35(2)23-27/h8-10,12-14,21,27H,5-7,11,15-20,22-23H2,1-4H3,(H3,32,33,34,37)
InChIKeyNKQMNBPYYKMUQK-UHFFFAOYSA-N
XLogP4.07
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.75
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide?
The IUPAC name of N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide (CID 66906456) is N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide.
What is the SMILES notation for N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide?
The canonical SMILES for N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide is CCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CN(C)C3CCN(C)C3)cc2)c(OCCCOC)c1.
What is the InChIKey of N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide?
The InChIKey is NKQMNBPYYKMUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O3/c1-5-6-17-33-31(32)34-30(37)15-11-24-10-14-28(29(21-24)39-20-7-19-38-4)26-12-8-25(9-13-26)22-36(3)27-16-18-35(2)23-27/h8-10,12-14,21,27H,5-7,11,15-20,22-23H2,1-4H3,(H3,32,33,34,37).
What are the key properties of N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide?
N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide has a molecular weight of 537.75 g/mol, XLogP of 4.07, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-butylcarbamimidoyl)-3-[3-(3-methoxypropoxy)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]phenyl]propanamide is sourced from PubChem (CID 66906456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).