N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide

C27H39N3O3 — CID 163889427

IUPACN-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide
SMILESCC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(C3)C(C5)C4)c2)CC1
InChIInChI=1S/C27H39N3O3/c1-20(31)30-10-8-29(9-11-30)7-2-3-12-33-25-6-4-5-24(15-25)28-26(32)19-27-16-21-13-22(17-27)23(14-21)18-27/h4-6,15,21-23H,2-3,7-14,16-19H2,1H3,(H,28,32)
InChIKeyQAHNXOHOAOZNLH-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.16
Rot. Bonds9

About N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide

N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide (PubChem CID 163889427) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide
PubChem CID163889427
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC NameN-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide
SMILESCC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(C3)C(C5)C4)c2)CC1
InChIInChI=1S/C27H39N3O3/c1-20(31)30-10-8-29(9-11-30)7-2-3-12-33-25-6-4-5-24(15-25)28-26(32)19-27-16-21-13-22(17-27)23(14-21)18-27/h4-6,15,21-23H,2-3,7-14,16-19H2,1H3,(H,28,32)
InChIKeyQAHNXOHOAOZNLH-UHFFFAOYSA-N
XLogP4.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-2-hydroxy-N-[3-(3-morpholin-4-ylpropoxy)phenyl]acetamide
CID 44590856
2-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]butanamide
CID 68977864
1-(1-adamantyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea
CID 25014955
N-(3-hexoxyphenyl)adamantane-1-carboxamide
CID 54787334
3,3-dimethyl-N-[3-(3-morpholin-4-ylpropoxy)phenyl]butanamide
CID 25015202
2-(1-adamantyl)-N-(3-ethylphenyl)acetamide
CID 7935228
1-[4-[3-(2-methoxyethoxy)anilino]piperidin-1-yl]ethanone
CID 60936422
2-(1-adamantyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4810691
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(1-adamantyl)acetamide
CID 17177126
3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea
CID 15583000
3-piperidin-1-ylpropyl N-(3-nonoxyphenyl)carbamate
CID 15937470
N-[3-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110963758

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide?
The IUPAC name of N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide (CID 163889427) is N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide.
What is the SMILES notation for N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide?
The canonical SMILES for N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide is CC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(C3)C(C5)C4)c2)CC1.
What is the InChIKey of N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide?
The InChIKey is QAHNXOHOAOZNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-20(31)30-10-8-29(9-11-30)7-2-3-12-33-25-6-4-5-24(15-25)28-26(32)19-27-16-21-13-22(17-27)23(14-21)18-27/h4-6,15,21-23H,2-3,7-14,16-19H2,1H3,(H,28,32).
What are the key properties of N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide?
N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide has a molecular weight of 453.63 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide is sourced from PubChem (CID 163889427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).