2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C22H26N4O2 — CID 86833378

IUPAC2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(C)cc(OCCC(=O)N2CCCN(c3ncccc3C#N)CC2)c1
InChIInChI=1S/C22H26N4O2/c1-17-13-18(2)15-20(14-17)28-12-6-21(27)25-8-4-9-26(11-10-25)22-19(16-23)5-3-7-24-22/h3,5,7,13-15H,4,6,8-12H2,1-2H3
InChIKeyDNAYCPCIOQARES-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.08
Rot. Bonds5

About 2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 86833378) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID86833378
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(C)cc(OCCC(=O)N2CCCN(c3ncccc3C#N)CC2)c1
InChIInChI=1S/C22H26N4O2/c1-17-13-18(2)15-20(14-17)28-12-6-21(27)25-8-4-9-26(11-10-25)22-19(16-23)5-3-7-24-22/h3,5,7,13-15H,4,6,8-12H2,1-2H3
InChIKeyDNAYCPCIOQARES-UHFFFAOYSA-N
XLogP3.08
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110397273
2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833388
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 94625700
3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 56778438
2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86850953
4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 86837299
4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548995
2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 56819097
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 17424248
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86839073

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 86833378) is 2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is Cc1cc(C)cc(OCCC(=O)N2CCCN(c3ncccc3C#N)CC2)c1.
What is the InChIKey of 2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is DNAYCPCIOQARES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-17-13-18(2)15-20(14-17)28-12-6-21(27)25-8-4-9-26(11-10-25)22-19(16-23)5-3-7-24-22/h3,5,7,13-15H,4,6,8-12H2,1-2H3.
What are the key properties of 2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 378.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 86833378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).