N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide

C29H34FN3O3 — CID 45484325

IUPACN-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4F)cc3)CC2)c(OC)c1
InChIInChI=1S/C29H34FN3O3/c1-35-24-13-14-27(28(21-24)36-2)33-19-17-32(18-20-33)16-6-5-15-31-29(34)23-11-9-22(10-12-23)25-7-3-4-8-26(25)30/h3-4,7-14,21H,5-6,15-20H2,1-2H3,(H,31,34)
InChIKeyMVRFCJABGVNBIY-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.84
Rot. Bonds10

About N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide

N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide (PubChem CID 45484325) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide
PubChem CID45484325
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC NameN-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4F)cc3)CC2)c(OC)c1
InChIInChI=1S/C29H34FN3O3/c1-35-24-13-14-27(28(21-24)36-2)33-19-17-32(18-20-33)16-6-5-15-31-29(34)23-11-9-22(10-12-23)25-7-3-4-8-26(25)30/h3-4,7-14,21H,5-6,15-20H2,1-2H3,(H,31,34)
InChIKeyMVRFCJABGVNBIY-UHFFFAOYSA-N
XLogP4.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide?
The IUPAC name of N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide (CID 45484325) is N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide.
What is the SMILES notation for N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide?
The canonical SMILES for N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide is COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4F)cc3)CC2)c(OC)c1.
What is the InChIKey of N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide?
The InChIKey is MVRFCJABGVNBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-35-24-13-14-27(28(21-24)36-2)33-19-17-32(18-20-33)16-6-5-15-31-29(34)23-11-9-22(10-12-23)25-7-3-4-8-26(25)30/h3-4,7-14,21H,5-6,15-20H2,1-2H3,(H,31,34).
What are the key properties of N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide?
N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide has a molecular weight of 491.61 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-fluorophenyl)benzamide is sourced from PubChem (CID 45484325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).