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1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol

C20H31ClN2O — CID 143037728

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol
SMILESC=C(Cl)/C=C\C=C(/C)C(CN1CC=C(NC)C1)C1(O)CCCCC1
InChIInChI=1S/C20H31ClN2O/c1-16(8-7-9-17(2)21)19(20(24)11-5-4-6-12-20)15-23-13-10-18(14-23)22-3/h7-10,19,22,24H,2,4-6,11-15H2,1,3H3/b9-7-,16-8+
InChIKeyWTFNXTTYDQWNCC-KQGIKXCNSA-N
MW350.93 g/mol
LogP3.97
Rot. Bonds7

About 1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol

1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol (PubChem CID 143037728) has the molecular formula C20H31ClN2O and a molecular weight of 350.93 g/mol. Its IUPAC name is 1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol
PubChem CID143037728
Molecular FormulaC20H31ClN2O
Molecular Weight350.93 g/mol
Exact Mass350.21
IUPAC Name1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol
SMILESC=C(Cl)/C=C\C=C(/C)C(CN1CC=C(NC)C1)C1(O)CCCCC1
InChIInChI=1S/C20H31ClN2O/c1-16(8-7-9-17(2)21)19(20(24)11-5-4-6-12-20)15-23-13-10-18(14-23)22-3/h7-10,19,22,24H,2,4-6,11-15H2,1,3H3/b9-7-,16-8+
InChIKeyWTFNXTTYDQWNCC-KQGIKXCNSA-N
XLogP3.97
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.93
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol?
The IUPAC name of 1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol (CID 143037728) is 1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol?
The canonical SMILES for 1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol is C=C(Cl)/C=C\C=C(/C)C(CN1CC=C(NC)C1)C1(O)CCCCC1.
What is the InChIKey of 1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol?
The InChIKey is WTFNXTTYDQWNCC-KQGIKXCNSA-N. The full InChI is InChI=1S/C20H31ClN2O/c1-16(8-7-9-17(2)21)19(20(24)11-5-4-6-12-20)15-23-13-10-18(14-23)22-3/h7-10,19,22,24H,2,4-6,11-15H2,1,3H3/b9-7-,16-8+.
What are the key properties of 1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol?
1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol has a molecular weight of 350.93 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-7-chloro-3-methyl-1-[3-(methylamino)-2,5-dihydropyrrol-1-yl]octa-3,5,7-trien-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 143037728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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