N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide

C25H28N4O2 — CID 46054009

IUPACN-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1ccc(N2CCCN(Cc3ccccc3)CC2)nc1
InChIInChI=1S/C25H28N4O2/c30-25(20-31-23-10-5-2-6-11-23)27-22-12-13-24(26-18-22)29-15-7-14-28(16-17-29)19-21-8-3-1-4-9-21/h1-6,8-13,18H,7,14-17,19-20H2,(H,27,30)
InChIKeyUYRWAVOYPNEHRA-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.81
Rot. Bonds7

About N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide

N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide (PubChem CID 46054009) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
PubChem CID46054009
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1ccc(N2CCCN(Cc3ccccc3)CC2)nc1
InChIInChI=1S/C25H28N4O2/c30-25(20-31-23-10-5-2-6-11-23)27-22-12-13-24(26-18-22)29-15-7-14-28(16-17-29)19-21-8-3-1-4-9-21/h1-6,8-13,18H,7,14-17,19-20H2,(H,27,30)
InChIKeyUYRWAVOYPNEHRA-UHFFFAOYSA-N
XLogP3.81
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 46054016
N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 42857480
2-(4-phenylmethoxyphenoxy)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 134035859
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
N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 46053392
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-3-methylbutanamide
CID 113013734
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]thiophene-2-carboxamide
CID 42857505
(2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide
CID 92987360
2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
CID 46053391
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-2-thiophen-2-ylacetamide
CID 46042185

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide?
The IUPAC name of N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide (CID 46054009) is N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide?
The canonical SMILES for N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1ccc(N2CCCN(Cc3ccccc3)CC2)nc1.
What is the InChIKey of N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide?
The InChIKey is UYRWAVOYPNEHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-25(20-31-23-10-5-2-6-11-23)27-22-12-13-24(26-18-22)29-15-7-14-28(16-17-29)19-21-8-3-1-4-9-21/h1-6,8-13,18H,7,14-17,19-20H2,(H,27,30).
What are the key properties of N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide?
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide has a molecular weight of 416.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide is sourced from PubChem (CID 46054009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).