1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid

C17H18N2O2 — CID 82539424

IUPAC1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(NCc3cccnc3)cc2)CCC1
InChIInChI=1S/C17H18N2O2/c20-16(21)17(8-2-9-17)14-4-6-15(7-5-14)19-12-13-3-1-10-18-11-13/h1,3-7,10-11,19H,2,8-9,12H2,(H,20,21)
InChIKeyMTPWZSFIEASQQE-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.20
Rot. Bonds5

About 1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid

1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 82539424) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid
PubChem CID82539424
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(NCc3cccnc3)cc2)CCC1
InChIInChI=1S/C17H18N2O2/c20-16(21)17(8-2-9-17)14-4-6-15(7-5-14)19-12-13-3-1-10-18-11-13/h1,3-7,10-11,19H,2,8-9,12H2,(H,20,21)
InChIKeyMTPWZSFIEASQQE-UHFFFAOYSA-N
XLogP3.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
CID 51155660
1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid
CID 167807720
1-(4-anilinophenyl)cyclobutane-1-carboxylic acid
CID 82537404
1-phenyl-3-[5-(pyridin-3-ylmethylamino)-2-pyridinyl]urea
CID 113027801
1-phenyl-N-pyridin-3-ylcyclobutane-1-carboxamide
CID 31809591
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
1-pyridin-4-ylcyclobutane-1-carboxylic acid
CID 55265399
2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
CID 16767368
1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride
CID 53422261
2-methyl-1-[4-(pyridin-3-ylmethylamino)phenyl]propan-1-one
CID 95463721
1-phenyl-3-[4-(pyridin-3-ylmethylamino)phenyl]-1-pyrimidin-5-ylurea
CID 68640144
3-phenoxy-N-[4-(pyridin-3-ylmethylamino)phenyl]propanamide
CID 112983036

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid (CID 82539424) is 1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(NCc3cccnc3)cc2)CCC1.
What is the InChIKey of 1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is MTPWZSFIEASQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-16(21)17(8-2-9-17)14-4-6-15(7-5-14)19-12-13-3-1-10-18-11-13/h1,3-7,10-11,19H,2,8-9,12H2,(H,20,21).
What are the key properties of 1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid?
1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridin-3-ylmethylamino)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 82539424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).