1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol

C24H41N3O2 — CID 45169097

IUPAC1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCN(CC(O)COc1ccccc1CNCCN1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H41N3O2/c1-26(22-11-4-2-5-12-22)19-23(28)20-29-24-13-7-6-10-21(24)18-25-14-17-27-15-8-3-9-16-27/h6-7,10,13,22-23,25,28H,2-5,8-9,11-12,14-20H2,1H3
InChIKeyVBXWVEJFTWOXBA-UHFFFAOYSA-N
MW403.61 g/mol
LogP3.27
Rot. Bonds11

About 1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol

1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 45169097) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is 1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol
PubChem CID45169097
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC Name1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCN(CC(O)COc1ccccc1CNCCN1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H41N3O2/c1-26(22-11-4-2-5-12-22)19-23(28)20-29-24-13-7-6-10-21(24)18-25-14-17-27-15-8-3-9-16-27/h6-7,10,13,22-23,25,28H,2-5,8-9,11-12,14-20H2,1H3
InChIKeyVBXWVEJFTWOXBA-UHFFFAOYSA-N
XLogP3.27
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[cyclohexyl(methyl)amino]-3-[2-[(4-methylpiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45200049
1-[cyclohexyl(methyl)amino]-3-[2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45221908
4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol
CID 42355676
(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 51634139
1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile
CID 97284771
1-[cyclohexyl(methyl)amino]-3-[2-[(quinolin-6-ylmethylamino)methyl]phenoxy]propan-2-ol
CID 45179199
(2R)-1-[cyclohexyl(methyl)amino]-3-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol
CID 97268153
1-[cyclohexyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol chloride
CID 46863798
1-[cyclohexyl(methyl)amino]-3-(2-fluorophenoxy)propan-2-ol chloride
CID 53350472
2-piperidin-1-yl-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 60760080
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol
CID 42362650
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97279782

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol (CID 45169097) is 1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol is CN(CC(O)COc1ccccc1CNCCN1CCCCC1)C1CCCCC1.
What is the InChIKey of 1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is VBXWVEJFTWOXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O2/c1-26(22-11-4-2-5-12-22)19-23(28)20-29-24-13-7-6-10-21(24)18-25-14-17-27-15-8-3-9-16-27/h6-7,10,13,22-23,25,28H,2-5,8-9,11-12,14-20H2,1H3.
What are the key properties of 1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol?
1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 403.61 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45169097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).