(2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol

C18H31NO — CID 141149190

IUPAC(2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol
SMILESCCCCC1CCN(C[C@@H](O)C[C@@H]2C=CC=CC2)CC1
InChIInChI=1S/C18H31NO/c1-2-3-7-16-10-12-19(13-11-16)15-18(20)14-17-8-5-4-6-9-17/h4-6,8,16-18,20H,2-3,7,9-15H2,1H3/t17-,18+/m1/s1
InChIKeyUEPHAHNIXWHRPM-MSOLQXFVSA-N
MW277.45 g/mol
LogP3.77
Rot. Bonds7

About (2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol

(2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol (PubChem CID 141149190) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol
PubChem CID141149190
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol
SMILESCCCCC1CCN(C[C@@H](O)C[C@@H]2C=CC=CC2)CC1
InChIInChI=1S/C18H31NO/c1-2-3-7-16-10-12-19(13-11-16)15-18(20)14-17-8-5-4-6-9-17/h4-6,8,16-18,20H,2-3,7,9-15H2,1H3/t17-,18+/m1/s1
InChIKeyUEPHAHNIXWHRPM-MSOLQXFVSA-N
XLogP3.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol (CID 141149190) is (2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol is CCCCC1CCN(C[C@@H](O)C[C@@H]2C=CC=CC2)CC1.
What is the InChIKey of (2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol?
The InChIKey is UEPHAHNIXWHRPM-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H31NO/c1-2-3-7-16-10-12-19(13-11-16)15-18(20)14-17-8-5-4-6-9-17/h4-6,8,16-18,20H,2-3,7,9-15H2,1H3/t17-,18+/m1/s1.
What are the key properties of (2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol?
(2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol has a molecular weight of 277.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol is sourced from PubChem (CID 141149190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).