4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid

C18H23N3O3 — CID 155958761

IUPAC4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(CNCc2nc3c([nH]2)COCC3)cc1
InChIInChI=1S/C18H23N3O3/c22-18(23)3-1-2-13-4-6-14(7-5-13)10-19-11-17-20-15-8-9-24-12-16(15)21-17/h4-7,19H,1-3,8-12H2,(H,20,21)(H,22,23)
InChIKeyOJDWZAATPPUHFK-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.18
Rot. Bonds8

About 4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid

4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid (PubChem CID 155958761) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid
PubChem CID155958761
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(CNCc2nc3c([nH]2)COCC3)cc1
InChIInChI=1S/C18H23N3O3/c22-18(23)3-1-2-13-4-6-14(7-5-13)10-19-11-17-20-15-8-9-24-12-16(15)21-17/h4-7,19H,1-3,8-12H2,(H,20,21)(H,22,23)
InChIKeyOJDWZAATPPUHFK-UHFFFAOYSA-N
XLogP2.18
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid with MolForge

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Related Compounds

4-[3-[(benzylamino)methyl]phenyl]butanoic acid
CID 70047814
4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid
CID 118679704
2-[(4-butylphenyl)methylamino]acetic acid
CID 16658344
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-iodophenyl)butanoic acid
CID 4645427
4-[4-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415300
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid
CID 117314133
4-[4-[hydroxy(methyl)amino]phenyl]butanoic acid
CID 147230924
4-(4-cyclohexylphenyl)butanoic acid
CID 3041568
4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
CID 86174212
6-(4-fluorophenyl)hexanoic acid
CID 14739735

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid (CID 155958761) is 4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid is O=C(O)CCCc1ccc(CNCc2nc3c([nH]2)COCC3)cc1.
What is the InChIKey of 4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid?
The InChIKey is OJDWZAATPPUHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-18(23)3-1-2-13-4-6-14(7-5-13)10-19-11-17-20-15-8-9-24-12-16(15)21-17/h4-7,19H,1-3,8-12H2,(H,20,21)(H,22,23).
What are the key properties of 4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid?
4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid is sourced from PubChem (CID 155958761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).