1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol

C22H34N2O3 — CID 175642102

IUPAC1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
SMILESCOc1ccc(CN2CCCCCC2)cc1OCC(O)CN1CC=CCC1
InChIInChI=1S/C22H34N2O3/c1-26-21-10-9-19(16-23-11-5-2-3-6-12-23)15-22(21)27-18-20(25)17-24-13-7-4-8-14-24/h4,7,9-10,15,20,25H,2-3,5-6,8,11-14,16-18H2,1H3
InChIKeyNYAJBZQRIVOKCI-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.07
Rot. Bonds8

About 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol

1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol (PubChem CID 175642102) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
PubChem CID175642102
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
SMILESCOc1ccc(CN2CCCCCC2)cc1OCC(O)CN1CC=CCC1
InChIInChI=1S/C22H34N2O3/c1-26-21-10-9-19(16-23-11-5-2-3-6-12-23)15-22(21)27-18-20(25)17-24-13-7-4-8-14-24/h4,7,9-10,15,20,25H,2-3,5-6,8,11-14,16-18H2,1H3
InChIKeyNYAJBZQRIVOKCI-UHFFFAOYSA-N
XLogP3.07
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-2-methoxyphenoxy]-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 175644306
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 28957254
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate
CID 172666073
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 172661656
1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175642732
1-[5-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45248809
(2R)-1-[5-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277129

Frequently Asked Questions

What is the IUPAC name of 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol?
The IUPAC name of 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol (CID 175642102) is 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol is COc1ccc(CN2CCCCCC2)cc1OCC(O)CN1CC=CCC1.
What is the InChIKey of 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol?
The InChIKey is NYAJBZQRIVOKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-26-21-10-9-19(16-23-11-5-2-3-6-12-23)15-22(21)27-18-20(25)17-24-13-7-4-8-14-24/h4,7,9-10,15,20,25H,2-3,5-6,8,11-14,16-18H2,1H3.
What are the key properties of 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol?
1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol has a molecular weight of 374.53 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(3,6-dihydro-2H-pyridin-1-yl)propan-2-ol is sourced from PubChem (CID 175642102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).