N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide

C29H32N4O2 — CID 90178632

IUPACN-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide
SMILESN#Cc1ccc(CNC(=O)CCOCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C29H32N4O2/c30-22-24-10-12-25(13-11-24)23-31-29(34)14-20-35-21-19-32-15-17-33(18-16-32)28-9-5-4-8-27(28)26-6-2-1-3-7-26/h1-13H,14-21,23H2,(H,31,34)
InChIKeyBXKULJBQDCCBKR-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.07
Rot. Bonds10

About N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide

N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide (PubChem CID 90178632) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide
PubChem CID90178632
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC NameN-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide
SMILESN#Cc1ccc(CNC(=O)CCOCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C29H32N4O2/c30-22-24-10-12-25(13-11-24)23-31-29(34)14-20-35-21-19-32-15-17-33(18-16-32)28-9-5-4-8-27(28)26-6-2-1-3-7-26/h1-13H,14-21,23H2,(H,31,34)
InChIKeyBXKULJBQDCCBKR-UHFFFAOYSA-N
XLogP4.07
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide (CID 90178632) is N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide is N#Cc1ccc(CNC(=O)CCOCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide?
The InChIKey is BXKULJBQDCCBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c30-22-24-10-12-25(13-11-24)23-31-29(34)14-20-35-21-19-32-15-17-33(18-16-32)28-9-5-4-8-27(28)26-6-2-1-3-7-26/h1-13H,14-21,23H2,(H,31,34).
What are the key properties of N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide?
N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide has a molecular weight of 468.60 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide is sourced from PubChem (CID 90178632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).