3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol

C27H41N3O — CID 123362820

IUPAC3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol
SMILESCCCCC(C)(C)c1ccc(-c2cccc(N3CCC(NCCCO)C3)n2)cc1CC
InChIInChI=1S/C27H41N3O/c1-5-7-15-27(3,4)24-13-12-22(19-21(24)6-2)25-10-8-11-26(29-25)30-17-14-23(20-30)28-16-9-18-31/h8,10-13,19,23,28,31H,5-7,9,14-18,20H2,1-4H3
InChIKeyJKKLQCHMVTVMKF-UHFFFAOYSA-N
MW423.65 g/mol
LogP5.33
Rot. Bonds11

About 3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol

3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol (PubChem CID 123362820) has the molecular formula C27H41N3O and a molecular weight of 423.65 g/mol. Its IUPAC name is 3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol
PubChem CID123362820
Molecular FormulaC27H41N3O
Molecular Weight423.65 g/mol
Exact Mass423.32
IUPAC Name3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol
SMILESCCCCC(C)(C)c1ccc(-c2cccc(N3CCC(NCCCO)C3)n2)cc1CC
InChIInChI=1S/C27H41N3O/c1-5-7-15-27(3,4)24-13-12-22(19-21(24)6-2)25-10-8-11-26(29-25)30-17-14-23(20-30)28-16-9-18-31/h8,10-13,19,23,28,31H,5-7,9,14-18,20H2,1-4H3
InChIKeyJKKLQCHMVTVMKF-UHFFFAOYSA-N
XLogP5.33
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol with MolForge

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Related Compounds

4-[[1-[6-(5,6,9,9-tetramethyl-5,6,7,8-tetrahydrobenzo[7]annulen-2-yl)-2-pyridinyl]pyrrolidin-3-yl]amino]butan-1-ol
CID 123835102
methyl 2-[[1-[6-(3,4-diethylphenyl)-2-pyridinyl]piperidin-4-yl]amino]acetate
CID 123198908
4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-3-yl]amino]butan-1-ol;4-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-3-yl]amino]butyl acetate
CID 162090406
4-[[1-(6-bromo-2-pyridinyl)azepan-4-yl]amino]butan-1-ol
CID 77231001
1-(6-methoxy-2-pyridinyl)-N-propylpiperidin-4-amine
CID 63588941
4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine
CID 141430964
1-[6-(propylamino)-2-pyridinyl]pyrrolidin-3-ol
CID 80823342
methyl N-[1-(6-phenyl-2-pyridinyl)piperidin-4-yl]carbamate
CID 174487288
1-[3-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]phenyl]ethanone
CID 117004457
4-[[1-[4-(4-methylphenyl)phenyl]piperidin-4-yl]amino]butan-1-ol
CID 46989155
N-methyl-1-(6-quinolin-3-yl-2-pyridinyl)piperidin-4-amine
CID 175494124
methyl N-[1-(6-amino-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 113402668

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol (CID 123362820) is 3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol is CCCCC(C)(C)c1ccc(-c2cccc(N3CCC(NCCCO)C3)n2)cc1CC.
What is the InChIKey of 3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol?
The InChIKey is JKKLQCHMVTVMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O/c1-5-7-15-27(3,4)24-13-12-22(19-21(24)6-2)25-10-8-11-26(29-25)30-17-14-23(20-30)28-16-9-18-31/h8,10-13,19,23,28,31H,5-7,9,14-18,20H2,1-4H3.
What are the key properties of 3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol?
3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol has a molecular weight of 423.65 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-[3-ethyl-4-(2-methylhexan-2-yl)phenyl]-2-pyridinyl]pyrrolidin-3-yl]amino]propan-1-ol is sourced from PubChem (CID 123362820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).