1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one

C25H34N2O4 — CID 161420782

IUPAC1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one
SMILESCCC(=O)c1ccc(O)cc1.CCC(=O)c1ccc(OCCCN2CC[C@@H](N)C2)cc1
InChIInChI=1S/C16H24N2O2.C9H10O2/c1-2-16(19)13-4-6-15(7-5-13)20-11-3-9-18-10-8-14(17)12-18;1-2-9(11)7-3-5-8(10)6-4-7/h4-7,14H,2-3,8-12,17H2,1H3;3-6,10H,2H2,1H3/t14-;/m1./s1
InChIKeyVWSAHXNULMCWSF-PFEQFJNWSA-N
MW426.56 g/mol
LogP4.07
Rot. Bonds9

About 1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one

1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one (PubChem CID 161420782) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one
PubChem CID161420782
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one
SMILESCCC(=O)c1ccc(O)cc1.CCC(=O)c1ccc(OCCCN2CC[C@@H](N)C2)cc1
InChIInChI=1S/C16H24N2O2.C9H10O2/c1-2-16(19)13-4-6-15(7-5-13)20-11-3-9-18-10-8-14(17)12-18;1-2-9(11)7-3-5-8(10)6-4-7/h4-7,14H,2-3,8-12,17H2,1H3;3-6,10H,2H2,1H3/t14-;/m1./s1
InChIKeyVWSAHXNULMCWSF-PFEQFJNWSA-N
XLogP4.07
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
(3S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933726
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
CID 64582622
[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
(3R)-1-(3-phenoxypropyl)piperidin-3-amine
CID 102977310
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide
CID 115965319
2-(3-aminopyrrolidin-1-yl)-1-(4-ethylphenyl)ethanone
CID 55029859
6-(3-aminopyrrolidin-1-yl)hexan-3-one
CID 106801405
1-[2-(4-propoxyphenoxy)ethyl]piperidin-4-amine
CID 43556436

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one (CID 161420782) is 1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one is CCC(=O)c1ccc(O)cc1.CCC(=O)c1ccc(OCCCN2CC[C@@H](N)C2)cc1.
What is the InChIKey of 1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one?
The InChIKey is VWSAHXNULMCWSF-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H24N2O2.C9H10O2/c1-2-16(19)13-4-6-15(7-5-13)20-11-3-9-18-10-8-14(17)12-18;1-2-9(11)7-3-5-8(10)6-4-7/h4-7,14H,2-3,8-12,17H2,1H3;3-6,10H,2H2,1H3/t14-;/m1./s1.
What are the key properties of 1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one?
1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one has a molecular weight of 426.56 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]phenyl]propan-1-one;1-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 161420782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).