N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide

C31H39N3O2 — CID 44572031

IUPACN-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide
SMILESCOCCCN(Cc1ccccc1-c1ccc(CN2CCN(C)CC2)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C31H39N3O2/c1-32-18-20-33(21-19-32)24-27-13-15-28(16-14-27)30-12-7-6-11-29(30)25-34(17-8-22-36-2)31(35)23-26-9-4-3-5-10-26/h3-7,9-16H,8,17-25H2,1-2H3
InChIKeyOHQXAECFYLQFIR-UHFFFAOYSA-N
MW485.67 g/mol
LogP4.71
Rot. Bonds11

About N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide

N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide (PubChem CID 44572031) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide
PubChem CID44572031
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC NameN-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide
SMILESCOCCCN(Cc1ccccc1-c1ccc(CN2CCN(C)CC2)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C31H39N3O2/c1-32-18-20-33(21-19-32)24-27-13-15-28(16-14-27)30-12-7-6-11-29(30)25-34(17-8-22-36-2)31(35)23-26-9-4-3-5-10-26/h3-7,9-16H,8,17-25H2,1-2H3
InChIKeyOHQXAECFYLQFIR-UHFFFAOYSA-N
XLogP4.71
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide?
The IUPAC name of N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide (CID 44572031) is N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide?
The canonical SMILES for N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide is COCCCN(Cc1ccccc1-c1ccc(CN2CCN(C)CC2)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide?
The InChIKey is OHQXAECFYLQFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-32-18-20-33(21-19-32)24-27-13-15-28(16-14-27)30-12-7-6-11-29(30)25-34(17-8-22-36-2)31(35)23-26-9-4-3-5-10-26/h3-7,9-16H,8,17-25H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide?
N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide has a molecular weight of 485.67 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-2-phenylacetamide is sourced from PubChem (CID 44572031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).