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

C22H28N4O3 — CID 46053392

IUPACN-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
SMILESCC(C)C(=O)N1CCCN(c2ccc(NC(=O)COc3ccccc3)cn2)CC1
InChIInChI=1S/C22H28N4O3/c1-17(2)22(28)26-12-6-11-25(13-14-26)20-10-9-18(15-23-20)24-21(27)16-29-19-7-4-3-5-8-19/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3,(H,24,27)
InChIKeyDLRZGYMZRRWOFP-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.79
Rot. Bonds6

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

N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide (PubChem CID 46053392) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
PubChem CID46053392
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
SMILESCC(C)C(=O)N1CCCN(c2ccc(NC(=O)COc3ccccc3)cn2)CC1
InChIInChI=1S/C22H28N4O3/c1-17(2)22(28)26-12-6-11-25(13-14-26)20-10-9-18(15-23-20)24-21(27)16-29-19-7-4-3-5-8-19/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3,(H,24,27)
InChIKeyDLRZGYMZRRWOFP-UHFFFAOYSA-N
XLogP2.79
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
CID 46053391
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]-2-phenoxyacetamide
CID 46054009
2-(4-phenylmethoxyphenoxy)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 134035859
N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 46054016
1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 176935100
N-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(2-methoxyphenoxy)acetamide
CID 113011252
N-[6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 42857480
N-[6-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42850034
2-(4-tert-butylphenoxy)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 4262797
N-[6-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylacetamide
CID 46053238
2-(4-chlorophenoxy)-N-[6-[4-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]acetamide
CID 42857371

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide?
The IUPAC name of N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide (CID 46053392) is N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide?
The canonical SMILES for N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide is CC(C)C(=O)N1CCCN(c2ccc(NC(=O)COc3ccccc3)cn2)CC1.
What is the InChIKey of N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide?
The InChIKey is DLRZGYMZRRWOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-17(2)22(28)26-12-6-11-25(13-14-26)20-10-9-18(15-23-20)24-21(27)16-29-19-7-4-3-5-8-19/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3,(H,24,27).
What are the key properties of N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide?
N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide has a molecular weight of 396.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide is sourced from PubChem (CID 46053392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).