N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide

C26H31N5O2 — CID 42857480

IUPACN-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide
SMILESCN(C)c1ccc(CN2CCN(c3ccc(NC(=O)COc4ccccc4)cn3)CC2)cc1
InChIInChI=1S/C26H31N5O2/c1-29(2)23-11-8-21(9-12-23)19-30-14-16-31(17-15-30)25-13-10-22(18-27-25)28-26(32)20-33-24-6-4-3-5-7-24/h3-13,18H,14-17,19-20H2,1-2H3,(H,28,32)
InChIKeyCXPOLNVKEHKIKQ-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.49
Rot. Bonds8

About N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide

N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide (PubChem CID 42857480) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide
PubChem CID42857480
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide
SMILESCN(C)c1ccc(CN2CCN(c3ccc(NC(=O)COc4ccccc4)cn3)CC2)cc1
InChIInChI=1S/C26H31N5O2/c1-29(2)23-11-8-21(9-12-23)19-30-14-16-31(17-15-30)25-13-10-22(18-27-25)28-26(32)20-33-24-6-4-3-5-7-24/h3-13,18H,14-17,19-20H2,1-2H3,(H,28,32)
InChIKeyCXPOLNVKEHKIKQ-UHFFFAOYSA-N
XLogP3.49
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
CID 46054009
N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 46054016
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-3-methylbutanamide
CID 113013734
2-(4-phenylmethoxyphenoxy)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 134035859
N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 46053392
N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methylbutanamide
CID 42850231
N-[4-[4-(dimethylamino)anilino]phenyl]-2-phenoxyacetamide
CID 112988677
2-(4-chlorophenoxy)-N-[6-[4-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]acetamide
CID 42857371
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-2-thiophen-2-ylacetamide
CID 46042185
N-[6-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 42857103
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 42857527
2-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850234

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide?
The IUPAC name of N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide (CID 42857480) is N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide?
The canonical SMILES for N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide is CN(C)c1ccc(CN2CCN(c3ccc(NC(=O)COc4ccccc4)cn3)CC2)cc1.
What is the InChIKey of N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide?
The InChIKey is CXPOLNVKEHKIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-29(2)23-11-8-21(9-12-23)19-30-14-16-31(17-15-30)25-13-10-22(18-27-25)28-26(32)20-33-24-6-4-3-5-7-24/h3-13,18H,14-17,19-20H2,1-2H3,(H,28,32).
What are the key properties of N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide?
N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide has a molecular weight of 445.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide is sourced from PubChem (CID 42857480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).