2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal

C28H38N2O4 — CID 22246571

IUPAC2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal
SMILESCOc1ccc(C2CN(NC(C=O)Cc3ccccc3)CC2(C)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C28H38N2O4/c1-20(32)28(2)19-30(29-23(18-31)15-21-9-5-4-6-10-21)17-25(28)22-13-14-26(33-3)27(16-22)34-24-11-7-8-12-24/h4-6,9-10,13-14,16,18,20,23-25,29,32H,7-8,11-12,15,17,19H2,1-3H3
InChIKeyMBBOLNDLHCRWFD-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.12
Rot. Bonds10

About 2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal

2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal (PubChem CID 22246571) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal.

Molecular Properties

Compound Name2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal
PubChem CID22246571
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal
SMILESCOc1ccc(C2CN(NC(C=O)Cc3ccccc3)CC2(C)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C28H38N2O4/c1-20(32)28(2)19-30(29-23(18-31)15-21-9-5-4-6-10-21)17-25(28)22-13-14-26(33-3)27(16-22)34-24-11-7-8-12-24/h4-6,9-10,13-14,16,18,20,23-25,29,32H,7-8,11-12,15,17,19H2,1-3H3
InChIKeyMBBOLNDLHCRWFD-UHFFFAOYSA-N
XLogP4.12
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 59960710
benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate
CID 59960733
methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxy-2-phenylethyl]-3-methylpyrrolidine-1-carboxylate;bis(methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate)
CID 162224011
benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22096400
3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid
CID 10178549
3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 22246448
2-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 22246627
benzyl N-[1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 22246598
1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate
CID 22246461
[1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 22246543
[(2S)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 10274498
[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 59902365

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal?
The IUPAC name of 2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal (CID 22246571) is 2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal.
What is the SMILES notation for 2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal?
The canonical SMILES for 2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal is COc1ccc(C2CN(NC(C=O)Cc3ccccc3)CC2(C)C(C)O)cc1OC1CCCC1.
What is the InChIKey of 2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal?
The InChIKey is MBBOLNDLHCRWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-20(32)28(2)19-30(29-23(18-31)15-21-9-5-4-6-10-21)17-25(28)22-13-14-26(33-3)27(16-22)34-24-11-7-8-12-24/h4-6,9-10,13-14,16,18,20,23-25,29,32H,7-8,11-12,15,17,19H2,1-3H3.
What are the key properties of 2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal?
2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal has a molecular weight of 466.62 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal is sourced from PubChem (CID 22246571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).