N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide

C22H22ClN3O2 — CID 89168129

IUPACN-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide
SMILESCCCCOc1cccc(C(NC(=O)c2ccccc2)c2nccnc2Cl)c1
InChIInChI=1S/C22H22ClN3O2/c1-2-3-14-28-18-11-7-10-17(15-18)19(20-21(23)25-13-12-24-20)26-22(27)16-8-5-4-6-9-16/h4-13,15,19H,2-3,14H2,1H3,(H,26,27)
InChIKeyKGNMLDBEIZXHGS-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.83
Rot. Bonds8

About N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide

N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide (PubChem CID 89168129) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide
PubChem CID89168129
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC NameN-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide
SMILESCCCCOc1cccc(C(NC(=O)c2ccccc2)c2nccnc2Cl)c1
InChIInChI=1S/C22H22ClN3O2/c1-2-3-14-28-18-11-7-10-17(15-18)19(20-21(23)25-13-12-24-20)26-22(27)16-8-5-4-6-9-16/h4-13,15,19H,2-3,14H2,1H3,(H,26,27)
InChIKeyKGNMLDBEIZXHGS-UHFFFAOYSA-N
XLogP4.83
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 4955059
2-(3-butoxyphenoxy)-1-phenylethanone
CID 15692245
N'-benzoyl-3-propoxybenzohydrazide
CID 4960188
3-[(2-chlorophenyl)methoxy]-N-[(R)-(3-methylphenyl)-phenylmethyl]benzamide
CID 100749901
3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
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CID 71777687

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide?
The IUPAC name of N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide (CID 89168129) is N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide.
What is the SMILES notation for N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide?
The canonical SMILES for N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide is CCCCOc1cccc(C(NC(=O)c2ccccc2)c2nccnc2Cl)c1.
What is the InChIKey of N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide?
The InChIKey is KGNMLDBEIZXHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-2-3-14-28-18-11-7-10-17(15-18)19(20-21(23)25-13-12-24-20)26-22(27)16-8-5-4-6-9-16/h4-13,15,19H,2-3,14H2,1H3,(H,26,27).
What are the key properties of N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide?
N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide has a molecular weight of 395.89 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide is sourced from PubChem (CID 89168129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).