(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone

C23H30N2O3 — CID 169493689

IUPAC(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CC(N)C(c3ccccc3)C2)cc1OCC
InChIInChI=1S/C23H30N2O3/c1-3-5-13-28-21-12-11-18(14-22(21)27-4-2)23(26)25-15-19(20(24)16-25)17-9-7-6-8-10-17/h6-12,14,19-20H,3-5,13,15-16,24H2,1-2H3
InChIKeyLZIGRAZKBIRMHP-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.83
Rot. Bonds8

About (3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone

(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone (PubChem CID 169493689) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone.

Molecular Properties

Compound Name(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone
PubChem CID169493689
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CC(N)C(c3ccccc3)C2)cc1OCC
InChIInChI=1S/C23H30N2O3/c1-3-5-13-28-21-12-11-18(14-22(21)27-4-2)23(26)25-15-19(20(24)16-25)17-9-7-6-8-10-17/h6-12,14,19-20H,3-5,13,15-16,24H2,1-2H3
InChIKeyLZIGRAZKBIRMHP-UHFFFAOYSA-N
XLogP3.83
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 120748136
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 120750346
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
CID 120748544
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
CID 120748899
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone
CID 156606721
(4-butoxy-3-ethoxyphenyl)-morpholin-4-ylmethanone
CID 112762921
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 120748052
1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 120761567
[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 120746295
(3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120760721

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone?
The IUPAC name of (3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone (CID 169493689) is (3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone.
What is the SMILES notation for (3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone?
The canonical SMILES for (3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone is CCCCOc1ccc(C(=O)N2CC(N)C(c3ccccc3)C2)cc1OCC.
What is the InChIKey of (3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone?
The InChIKey is LZIGRAZKBIRMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-3-5-13-28-21-12-11-18(14-22(21)27-4-2)23(26)25-15-19(20(24)16-25)17-9-7-6-8-10-17/h6-12,14,19-20H,3-5,13,15-16,24H2,1-2H3.
What are the key properties of (3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone?
(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone has a molecular weight of 382.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone is sourced from PubChem (CID 169493689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).