N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide

C37H42N4O3 — CID 5116288

IUPACN-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide
SMILESCCCOc1ccc(NC(=O)CCCC(=O)Nc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C37H42N4O3/c1-2-28-44-34-22-18-32(19-23-34)39-36(43)15-9-14-35(42)38-31-16-20-33(21-17-31)40-24-26-41(27-25-40)37(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,16-23,37H,2,9,14-15,24-28H2,1H3,(H,38,42)(H,39,43)
InChIKeyBYFSNWPPBPUFNQ-UHFFFAOYSA-N
MW590.77 g/mol
LogP7.13
Rot. Bonds13

About N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide

N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide (PubChem CID 5116288) has the molecular formula C37H42N4O3 and a molecular weight of 590.77 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide
PubChem CID5116288
Molecular FormulaC37H42N4O3
Molecular Weight590.77 g/mol
Exact Mass590.33
IUPAC NameN-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide
SMILESCCCOc1ccc(NC(=O)CCCC(=O)Nc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C37H42N4O3/c1-2-28-44-34-22-18-32(19-23-34)39-36(43)15-9-14-35(42)38-31-16-20-33(21-17-31)40-24-26-41(27-25-40)37(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,16-23,37H,2,9,14-15,24-28H2,1H3,(H,38,42)(H,39,43)
InChIKeyBYFSNWPPBPUFNQ-UHFFFAOYSA-N
XLogP7.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666781
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9113502
N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-4-phenoxybutanamide
CID 110288064
N-(4-morpholin-4-ylphenyl)-3-phenoxypropanamide
CID 26269482
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate
CID 10392895
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258409
N-[4-[4-[2-hydroxy-2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-4-phenylbutanamide
CID 58258535
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
4-phenoxy-N-(4-propan-2-ylphenyl)butanamide
CID 21367289
N-(4-butoxyphenyl)butanamide
CID 4939679

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide (CID 5116288) is N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide is CCCOc1ccc(NC(=O)CCCC(=O)Nc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide?
The InChIKey is BYFSNWPPBPUFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O3/c1-2-28-44-34-22-18-32(19-23-34)39-36(43)15-9-14-35(42)38-31-16-20-33(21-17-31)40-24-26-41(27-25-40)37(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,16-23,37H,2,9,14-15,24-28H2,1H3,(H,38,42)(H,39,43).
What are the key properties of N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide?
N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide has a molecular weight of 590.77 g/mol, XLogP of 7.13, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-N'-(4-propoxyphenyl)pentanediamide is sourced from PubChem (CID 5116288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).