(2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol

C21H37NO2 — CID 70235430

IUPAC(2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol
SMILESC/C=C(\CC)C1=CC(C2CCCCC2)CC(C(O)N[C@@H](C)CO)C1
InChIInChI=1S/C21H37NO2/c1-4-16(5-2)18-11-19(17-9-7-6-8-10-17)13-20(12-18)21(24)22-15(3)14-23/h4,11,15,17,19-24H,5-10,12-14H2,1-3H3/b16-4+/t15-,19?,20?,21?/m0/s1
InChIKeyWPCKBJKTNRJYAY-KJZXOWGBSA-N
MW335.53 g/mol
LogP4.16
Rot. Bonds7

About (2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol

(2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol (PubChem CID 70235430) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is (2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol
PubChem CID70235430
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name(2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol
SMILESC/C=C(\CC)C1=CC(C2CCCCC2)CC(C(O)N[C@@H](C)CO)C1
InChIInChI=1S/C21H37NO2/c1-4-16(5-2)18-11-19(17-9-7-6-8-10-17)13-20(12-18)21(24)22-15(3)14-23/h4,11,15,17,19-24H,5-10,12-14H2,1-3H3/b16-4+/t15-,19?,20?,21?/m0/s1
InChIKeyWPCKBJKTNRJYAY-KJZXOWGBSA-N
XLogP4.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 70841931
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CID 70892483
CID 70892483
CID 70974518
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CID 71022072
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CID 89748856
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CID 134389538
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol (CID 70235430) is (2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol is C/C=C(\CC)C1=CC(C2CCCCC2)CC(C(O)N[C@@H](C)CO)C1.
What is the InChIKey of (2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol?
The InChIKey is WPCKBJKTNRJYAY-KJZXOWGBSA-N. The full InChI is InChI=1S/C21H37NO2/c1-4-16(5-2)18-11-19(17-9-7-6-8-10-17)13-20(12-18)21(24)22-15(3)14-23/h4,11,15,17,19-24H,5-10,12-14H2,1-3H3/b16-4+/t15-,19?,20?,21?/m0/s1.
What are the key properties of (2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol?
(2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol has a molecular weight of 335.53 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol is sourced from PubChem (CID 70235430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).