N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide

C20H25N3O2 — CID 52628826

IUPACN-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide
SMILESCc1ccc(Oc2ccc(NC(=O)N3CCCCCC3)cn2)cc1C
InChIInChI=1S/C20H25N3O2/c1-15-7-9-18(13-16(15)2)25-19-10-8-17(14-21-19)22-20(24)23-11-5-3-4-6-12-23/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,24)
InChIKeyIQANINREUZGDCZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.90
Rot. Bonds3

About N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide

N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide (PubChem CID 52628826) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide
PubChem CID52628826
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide
SMILESCc1ccc(Oc2ccc(NC(=O)N3CCCCCC3)cn2)cc1C
InChIInChI=1S/C20H25N3O2/c1-15-7-9-18(13-16(15)2)25-19-10-8-17(14-21-19)22-20(24)23-11-5-3-4-6-12-23/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,24)
InChIKeyIQANINREUZGDCZ-UHFFFAOYSA-N
XLogP4.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 10150875
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-2,2,6-trimethylmorpholine-4-carboxamide
CID 71884973
4-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 55787508
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-1-hydroxycyclopropane-1-carboxamide
CID 154846570
(2R)-2-amino-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]propanamide;dihydrochloride
CID 119849043
3-amino-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]cyclopentane-1-carboxamide
CID 119849038
4-cyclopropyl-N-[6-(4-methylphenoxy)-3-pyridinyl]piperazine-1-carboxamide
CID 127348584
1-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-3-(1-methylpyrazol-3-yl)urea
CID 75456153
1-[[6-(4-chlorophenoxy)-3-pyridinyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078011
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55750200
(2R,3S)-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-2-methylmorpholine-3-carboxamide
CID 120939088

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide?
The IUPAC name of N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide (CID 52628826) is N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide.
What is the SMILES notation for N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide?
The canonical SMILES for N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide is Cc1ccc(Oc2ccc(NC(=O)N3CCCCCC3)cn2)cc1C.
What is the InChIKey of N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide?
The InChIKey is IQANINREUZGDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15-7-9-18(13-16(15)2)25-19-10-8-17(14-21-19)22-20(24)23-11-5-3-4-6-12-23/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,24).
What are the key properties of N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide?
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide is sourced from PubChem (CID 52628826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).