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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Related Compounds

(3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cyclopropyl-4-(6-((R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)pyridin-3-yl)piperidine-3-carboxamide
CID 24742904
(3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cyclopropyl-4-(6-((S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)pyridin-3-yl)piperidine-3-carboxamide
CID 24742991
(3R,4S)-N-((5-chloro-2-(3-methoxypropyl)pyridin-4-yl)methyl)-N-cyclopropyl-4-(6-((R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)pyridin-3-yl)piperidine-3-carboxamide
CID 52947917
6-{[(3-chlorophenyl)methyl]amino}-2-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyridine-3-carboxamide
CID 25218736
5-chloro-4-(((3R,4S)-N-cyclopropyl-4-(6-((S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)pyridin-3-yl)piperidine-3-carboxamido)methyl)-2-(3-methoxypropyl)pyridine 1-oxide
CID 52940643
5-chloro-4-(((3R,4S)-N-cyclopropyl-4-(6-((R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)pyridin-3-yl)piperidine-3-carboxamido)methyl)-2-(3-methoxypropyl)pyridine 1-oxide
CID 52944254
5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide
CID 122182046
5-chloro-6-(4-(1-(4-fluorobenzyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 11526863
5-chloro-6-(4-(1-(4-cyanobenzoyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 11635543
5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 11713886
5-chloro-6-(4-(1-(4-methoxybenzyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 45484748
2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide
CID 66550334

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).