5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide

C26H29ClN4O3 — CID 46919335

IUPAC5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide
SMILESCCCCOc1ccc(-c2cncc(C(=O)NCc3cccnc3N3CCOCC3)c2)cc1Cl
InChIInChI=1S/C26H29ClN4O3/c1-2-3-11-34-24-7-6-19(15-23(24)27)21-14-22(17-28-16-21)26(32)30-18-20-5-4-8-29-25(20)31-9-12-33-13-10-31/h4-8,14-17H,2-3,9-13,18H2,1H3,(H,30,32)
InChIKeyJPJGFWKHSMUKFO-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.74
Rot. Bonds9

About 5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide

5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide (PubChem CID 46919335) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is 5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide
PubChem CID46919335
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide
SMILESCCCCOc1ccc(-c2cncc(C(=O)NCc3cccnc3N3CCOCC3)c2)cc1Cl
InChIInChI=1S/C26H29ClN4O3/c1-2-3-11-34-24-7-6-19(15-23(24)27)21-14-22(17-28-16-21)26(32)30-18-20-5-4-8-29-25(20)31-9-12-33-13-10-31/h4-8,14-17H,2-3,9-13,18H2,1H3,(H,30,32)
InChIKeyJPJGFWKHSMUKFO-UHFFFAOYSA-N
XLogP4.74
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide (CID 46919335) is 5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide is CCCCOc1ccc(-c2cncc(C(=O)NCc3cccnc3N3CCOCC3)c2)cc1Cl.
What is the InChIKey of 5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide?
The InChIKey is JPJGFWKHSMUKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-2-3-11-34-24-7-6-19(15-23(24)27)21-14-22(17-28-16-21)26(32)30-18-20-5-4-8-29-25(20)31-9-12-33-13-10-31/h4-8,14-17H,2-3,9-13,18H2,1H3,(H,30,32).
What are the key properties of 5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide?
5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide has a molecular weight of 481.00 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 46919335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).