N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide

C21H26ClN3O3 — CID 89168085

IUPACN-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide
SMILESCCCCOc1cc(C(NC(=O)C2CCC2)c2nccnc2Cl)ccc1OC
InChIInChI=1S/C21H26ClN3O3/c1-3-4-12-28-17-13-15(8-9-16(17)27-2)18(19-20(22)24-11-10-23-19)25-21(26)14-6-5-7-14/h8-11,13-14,18H,3-7,12H2,1-2H3,(H,25,26)
InChIKeyBLHABPADDMGNJB-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.32
Rot. Bonds9

About N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide

N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide (PubChem CID 89168085) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide
PubChem CID89168085
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC NameN-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide
SMILESCCCCOc1cc(C(NC(=O)C2CCC2)c2nccnc2Cl)ccc1OC
InChIInChI=1S/C21H26ClN3O3/c1-3-4-12-28-17-13-15(8-9-16(17)27-2)18(19-20(22)24-11-10-23-19)25-21(26)14-6-5-7-14/h8-11,13-14,18H,3-7,12H2,1-2H3,(H,25,26)
InChIKeyBLHABPADDMGNJB-UHFFFAOYSA-N
XLogP4.32
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
CID 88907568
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]cyclobutanecarboxamide
CID 42958517
3-(cyclopropanecarbonylamino)-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108796795
4-[1-(3-methoxy-4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672678
3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 3621497
2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide
CID 18890159
3-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 119688642
N-[1-(4-methoxyphenyl)propyl]cyclohexanecarboxamide
CID 18115473
N-[1-(3,4-dipropoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119270790
1-benzyl-N-[1-(3,4-dimethoxyphenyl)propyl]piperidine-4-carboxamide
CID 46766819
N-[acetamido-(4-methoxy-3-propoxyphenyl)methyl]acetamide
CID 18889979
1-(3-butoxy-4-methoxyphenyl)butan-1-ol
CID 83951524

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide?
The IUPAC name of N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide (CID 89168085) is N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide is CCCCOc1cc(C(NC(=O)C2CCC2)c2nccnc2Cl)ccc1OC.
What is the InChIKey of N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide?
The InChIKey is BLHABPADDMGNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-3-4-12-28-17-13-15(8-9-16(17)27-2)18(19-20(22)24-11-10-23-19)25-21(26)14-6-5-7-14/h8-11,13-14,18H,3-7,12H2,1-2H3,(H,25,26).
What are the key properties of N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide?
N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide has a molecular weight of 403.91 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]cyclobutanecarboxamide is sourced from PubChem (CID 89168085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).