N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide

C26H34N4O3 — CID 59840247

IUPACN-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide
SMILESCC(=O)Nc1cccc(-c2ccc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)cc2)c1
InChIInChI=1S/C26H34N4O3/c1-20(31)27-25-8-5-7-23(19-25)22-10-12-24(13-11-22)28-26(33)9-3-4-14-29-15-6-16-30(18-17-29)21(2)32/h5,7-8,10-13,19H,3-4,6,9,14-18H2,1-2H3,(H,27,31)(H,28,33)
InChIKeySYEKPDNHMZOBQJ-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.97
Rot. Bonds8

About N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide

N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide (PubChem CID 59840247) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide.

Molecular Properties

Compound NameN-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide
PubChem CID59840247
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide
SMILESCC(=O)Nc1cccc(-c2ccc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)cc2)c1
InChIInChI=1S/C26H34N4O3/c1-20(31)27-25-8-5-7-23(19-25)22-10-12-24(13-11-22)28-26(33)9-3-4-14-29-15-6-16-30(18-17-29)21(2)32/h5,7-8,10-13,19H,3-4,6,9,14-18H2,1-2H3,(H,27,31)(H,28,33)
InChIKeySYEKPDNHMZOBQJ-UHFFFAOYSA-N
XLogP3.97
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(3-methoxyphenyl)phenyl]pentanamide
CID 59840403
N-[4-(3-methoxyphenyl)phenyl]-5-pyrrolidin-1-ylpentanamide
CID 59840445
5-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)pentanamide
CID 118735725
N-[4-(3-acetamidophenyl)phenyl]-5-[methyl(pentyl)amino]pentanamide
CID 25029477
5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide
CID 59174008
5-piperidin-1-yl-N-(4-thiophen-2-ylphenyl)pentanamide
CID 59840354
5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pentanamide
CID 59173863
N-[3-[3-fluoro-4-(4-piperidin-1-ylbutylcarbamoylamino)phenyl]phenyl]acetamide
CID 143531645
5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]pentanamide
CID 59173992
N-(3-aminophenyl)-4-(azocan-1-yl)butanamide
CID 28799889
3-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)propanamide
CID 109018341
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide
CID 10150883

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide?
The IUPAC name of N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide (CID 59840247) is N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide.
What is the SMILES notation for N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide?
The canonical SMILES for N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide is CC(=O)Nc1cccc(-c2ccc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)cc2)c1.
What is the InChIKey of N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide?
The InChIKey is SYEKPDNHMZOBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-20(31)27-25-8-5-7-23(19-25)22-10-12-24(13-11-22)28-26(33)9-3-4-14-29-15-6-16-30(18-17-29)21(2)32/h5,7-8,10-13,19H,3-4,6,9,14-18H2,1-2H3,(H,27,31)(H,28,33).
What are the key properties of N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide?
N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide has a molecular weight of 450.58 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide is sourced from PubChem (CID 59840247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).