(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane

C22H30N2O3 — CID 97252903

IUPAC(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane
SMILESCOCCOc1ccc(CN2CCCCC[C@H]2c2ccncc2)cc1OC
InChIInChI=1S/C22H30N2O3/c1-25-14-15-27-21-8-7-18(16-22(21)26-2)17-24-13-5-3-4-6-20(24)19-9-11-23-12-10-19/h7-12,16,20H,3-6,13-15,17H2,1-2H3/t20-/m0/s1
InChIKeyNOCIBAJKDNGCEX-FQEVSTJZSA-N
MW370.49 g/mol
LogP4.23
Rot. Bonds8

About (2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane

(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane (PubChem CID 97252903) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane.

Molecular Properties

Compound Name(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane
PubChem CID97252903
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane
SMILESCOCCOc1ccc(CN2CCCCC[C@H]2c2ccncc2)cc1OC
InChIInChI=1S/C22H30N2O3/c1-25-14-15-27-21-8-7-18(16-22(21)26-2)17-24-13-5-3-4-6-20(24)19-9-11-23-12-10-19/h7-12,16,20H,3-6,13-15,17H2,1-2H3/t20-/m0/s1
InChIKeyNOCIBAJKDNGCEX-FQEVSTJZSA-N
XLogP4.23
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[(2-pyridin-4-ylpyrrolidin-1-yl)methyl]aniline
CID 43575611
3-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 2857341
2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98063581
3-[(2R)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 1353857
4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 122138322
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-2-yl]-N-methylpyrimidin-2-amine
CID 127244806
2-[4-[[(2R)-2-(2-chlorophenyl)azepan-1-yl]methyl]-2-methoxyphenoxy]acetamide
CID 92878144
4-methoxy-3-[(2-pyridin-4-ylpyrrolidin-1-yl)methyl]aniline
CID 43575610
4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]pyridine
CID 127245045
2-(2-chlorophenyl)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperazine
CID 120768816
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane?
The IUPAC name of (2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane (CID 97252903) is (2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane.
What is the SMILES notation for (2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane?
The canonical SMILES for (2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane is COCCOc1ccc(CN2CCCCC[C@H]2c2ccncc2)cc1OC.
What is the InChIKey of (2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane?
The InChIKey is NOCIBAJKDNGCEX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-25-14-15-27-21-8-7-18(16-22(21)26-2)17-24-13-5-3-4-6-20(24)19-9-11-23-12-10-19/h7-12,16,20H,3-6,13-15,17H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane?
(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane has a molecular weight of 370.49 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane is sourced from PubChem (CID 97252903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).