1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid

C23H28ClN3O3 — CID 130331117

IUPAC1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid
SMILESCCN(c1ncc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C23H28ClN3O3/c1-2-27(19-8-12-30-13-9-19)21-20(26-18-6-4-17(24)5-7-18)14-16(15-25-21)23(22(28)29)10-3-11-23/h4-7,14-15,19,26H,2-3,8-13H2,1H3,(H,28,29)
InChIKeyBFPDITIHMIIHRE-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.99
Rot. Bonds7

About 1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid

1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid (PubChem CID 130331117) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid
PubChem CID130331117
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid
SMILESCCN(c1ncc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C23H28ClN3O3/c1-2-27(19-8-12-30-13-9-19)21-20(26-18-6-4-17(24)5-7-18)14-16(15-25-21)23(22(28)29)10-3-11-23/h4-7,14-15,19,26H,2-3,8-13H2,1H3,(H,28,29)
InChIKeyBFPDITIHMIIHRE-UHFFFAOYSA-N
XLogP4.99
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid (CID 130331117) is 1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid is CCN(c1ncc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of 1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid?
The InChIKey is BFPDITIHMIIHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-2-27(19-8-12-30-13-9-19)21-20(26-18-6-4-17(24)5-7-18)14-16(15-25-21)23(22(28)29)10-3-11-23/h4-7,14-15,19,26H,2-3,8-13H2,1H3,(H,28,29).
What are the key properties of 1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid?
1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid has a molecular weight of 429.95 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloroanilino)-6-[ethyl(oxan-4-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 130331117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).