3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid

C25H32BrNO4 — CID 59781748

IUPAC3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid
SMILESCOc1cc(CNC2CCC(C(=O)O)C2)cc(Br)c1OCc1ccc(CC(C)C)cc1
InChIInChI=1S/C25H32BrNO4/c1-16(2)10-17-4-6-18(7-5-17)15-31-24-22(26)11-19(12-23(24)30-3)14-27-21-9-8-20(13-21)25(28)29/h4-7,11-12,16,20-21,27H,8-10,13-15H2,1-3H3,(H,28,29)
InChIKeyDSUHNNSVKMBJAS-UHFFFAOYSA-N
MW490.44 g/mol
LogP5.58
Rot. Bonds10

About 3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid

3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid (PubChem CID 59781748) has the molecular formula C25H32BrNO4 and a molecular weight of 490.44 g/mol. Its IUPAC name is 3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid
PubChem CID59781748
Molecular FormulaC25H32BrNO4
Molecular Weight490.44 g/mol
Exact Mass489.15
IUPAC Name3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid
SMILESCOc1cc(CNC2CCC(C(=O)O)C2)cc(Br)c1OCc1ccc(CC(C)C)cc1
InChIInChI=1S/C25H32BrNO4/c1-16(2)10-17-4-6-18(7-5-17)15-31-24-22(26)11-19(12-23(24)30-3)14-27-21-9-8-20(13-21)25(28)29/h4-7,11-12,16,20-21,27H,8-10,13-15H2,1-3H3,(H,28,29)
InChIKeyDSUHNNSVKMBJAS-UHFFFAOYSA-N
XLogP5.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721583
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509612
2-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 43622417
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 17056841
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17057427
4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509717
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
CID 73220464
N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine
CID 176508013
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid (CID 59781748) is 3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid is COc1cc(CNC2CCC(C(=O)O)C2)cc(Br)c1OCc1ccc(CC(C)C)cc1.
What is the InChIKey of 3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid?
The InChIKey is DSUHNNSVKMBJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO4/c1-16(2)10-17-4-6-18(7-5-17)15-31-24-22(26)11-19(12-23(24)30-3)14-27-21-9-8-20(13-21)25(28)29/h4-7,11-12,16,20-21,27H,8-10,13-15H2,1-3H3,(H,28,29).
What are the key properties of 3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid?
3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid has a molecular weight of 490.44 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-5-methoxy-4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]methylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59781748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).