(2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole

C21H33N — CID 11991255

IUPAC(2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole
SMILESCCCCCCC[C@@H]1C=C(CCCc2ccccc2)CN1C
InChIInChI=1S/C21H33N/c1-3-4-5-6-10-16-21-17-20(18-22(21)2)15-11-14-19-12-8-7-9-13-19/h7-9,12-13,17,21H,3-6,10-11,14-16,18H2,1-2H3/t21-/m1/s1
InChIKeyZJMAERRWNOYXQJ-OAQYLSRUSA-N
MW299.50 g/mol
LogP5.61
Rot. Bonds10

About (2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole

(2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole (PubChem CID 11991255) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is (2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole
PubChem CID11991255
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name(2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole
SMILESCCCCCCC[C@@H]1C=C(CCCc2ccccc2)CN1C
InChIInChI=1S/C21H33N/c1-3-4-5-6-10-16-21-17-20(18-22(21)2)15-11-14-19-12-8-7-9-13-19/h7-9,12-13,17,21H,3-6,10-11,14-16,18H2,1-2H3/t21-/m1/s1
InChIKeyZJMAERRWNOYXQJ-OAQYLSRUSA-N
XLogP5.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole
CID 11991250
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
sodium;hydride;pentadecylbenzene
CID 173461904
potassium;hydride;octadecylbenzene
CID 173344678

Frequently Asked Questions

What is the IUPAC name of (2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole?
The IUPAC name of (2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole (CID 11991255) is (2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole.
What is the SMILES notation for (2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole?
The canonical SMILES for (2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole is CCCCCCC[C@@H]1C=C(CCCc2ccccc2)CN1C.
What is the InChIKey of (2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole?
The InChIKey is ZJMAERRWNOYXQJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H33N/c1-3-4-5-6-10-16-21-17-20(18-22(21)2)15-11-14-19-12-8-7-9-13-19/h7-9,12-13,17,21H,3-6,10-11,14-16,18H2,1-2H3/t21-/m1/s1.
What are the key properties of (2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole?
(2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole has a molecular weight of 299.50 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole is sourced from PubChem (CID 11991255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).