1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol

C23H33N3O2 — CID 144986440

IUPAC1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol
SMILESC=CC1=C(N=C)CCN(CC(O)COc2cccc(CNC3CCCC3)c2)C1
InChIInChI=1S/C23H33N3O2/c1-3-19-15-26(12-11-23(19)24-2)16-21(27)17-28-22-10-6-7-18(13-22)14-25-20-8-4-5-9-20/h3,6-7,10,13,20-21,25,27H,1-2,4-5,8-9,11-12,14-17H2
InChIKeyNPCITIIDWVTLNQ-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.30
Rot. Bonds10

About 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol

1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol (PubChem CID 144986440) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol
PubChem CID144986440
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol
SMILESC=CC1=C(N=C)CCN(CC(O)COc2cccc(CNC3CCCC3)c2)C1
InChIInChI=1S/C23H33N3O2/c1-3-19-15-26(12-11-23(19)24-2)16-21(27)17-28-22-10-6-7-18(13-22)14-25-20-8-4-5-9-20/h3,6-7,10,13,20-21,25,27H,1-2,4-5,8-9,11-12,14-17H2
InChIKeyNPCITIIDWVTLNQ-UHFFFAOYSA-N
XLogP3.30
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335442
1-cyclopentyl-3-[3-[(cyclopropylamino)methyl]phenoxy]propan-2-ol
CID 103156399
N-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropoxy]phenyl]methyl]cyclopentanamine
CID 166684581
1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45174990
4-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]cyclohexan-1-ol
CID 45188341
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 90335430
(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25458832
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 26406279
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)propan-2-ol
CID 148520732
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29028407

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol?
The IUPAC name of 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol (CID 144986440) is 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol?
The canonical SMILES for 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol is C=CC1=C(N=C)CCN(CC(O)COc2cccc(CNC3CCCC3)c2)C1.
What is the InChIKey of 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol?
The InChIKey is NPCITIIDWVTLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-3-19-15-26(12-11-23(19)24-2)16-21(27)17-28-22-10-6-7-18(13-22)14-25-20-8-4-5-9-20/h3,6-7,10,13,20-21,25,27H,1-2,4-5,8-9,11-12,14-17H2.
What are the key properties of 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol?
1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol has a molecular weight of 383.54 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol is sourced from PubChem (CID 144986440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).